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ANALYTICONDISCOVERY-ZINC03839747

 MMsINC code: MMs00026757
Type: Ionized
Formula: C20H25FN3O6S-
SMILES:   S(Cc1ccc(F)cc1)C1CC(N(CC1)C(=O)COCC(=O)[O-])C(=O)NCCC(=O)N
InChI:   InChI=1/C20H26FN3O6S/c21-14-3-1-13(2-4-14)12-31-15-6-8-24(18(26)10-30-11-19(27)28)16(9-15)20(29)23-7-5-17(22)25/h1-4,15-16H,5-12H2,(H2,22,25)(H,23,29)(H,27,28)/p-1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.499 g/mol  logS: -3.99624  SlogP: -0.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414511  Sterimol/B1: 3.34196  Sterimol/B2: 3.87958  Sterimol/B3: 5.67102
  Sterimol/B4: 9.76965  Sterimol/L: 19.9409 
 
 Surface and Volume Properties
  Accessible surface: 757.782  Positive charged surface: 456.124  Negative charged surface: 301.658  Volume: 399.875
  Hydrophobic surface: 459.352  Hydrophilic surface: 298.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00026756
ANALYTICONDISCOVERY-ZINC03839747