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AURORAFEINCHEMIE-ZINC04082399

 MMsINC code: MMs00467300
Type: Ionized
Formula: C20H30FN4O3S+
SMILES:   S(CCC([NH3+])C(=O)N1CCC(CC1)C(=O)NC(C(=O)Nc1ccccc1F)C)C
InChI:   InChI=1/C20H29FN4O3S/c1-13(18(26)24-17-6-4-3-5-15(17)21)23-19(27)14-7-10-25(11-8-14)20(28)16(22)9-12-29-2/h3-6,13-14,16H,7-12,22H2,1-2H3,(H,23,27)(H,24,26)/p+1/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.549 g/mol  logS: -3.61779  SlogP: 0.8711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510656  Sterimol/B1: 2.02722  Sterimol/B2: 4.39262  Sterimol/B3: 6.35065
  Sterimol/B4: 7.56243  Sterimol/L: 20.2417 
 
 Surface and Volume Properties
  Accessible surface: 743.914  Positive charged surface: 482.756  Negative charged surface: 261.158  Volume: 405.375
  Hydrophobic surface: 531.98  Hydrophilic surface: 211.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00467299
AURORAFEINCHEMIE-ZINC04082399