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COMGENEX-ZINC06832753

 MMsINC code: MMs01212044
Type: Ionized
Formula: C20H30FN4O2S+
SMILES:   S1CC(=O)N(CC[NH+]2CCN(CC2)C(=O)NC(C)(C)C)C1c1ccccc1F
InChI:   InChI=1/C20H29FN4O2S/c1-20(2,3)22-19(27)24-11-8-23(9-12-24)10-13-25-17(26)14-28-18(25)15-6-4-5-7-16(15)21/h4-7,18H,8-14H2,1-3H3,(H,22,27)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -3.65322  SlogP: 1.2038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752537  Sterimol/B1: 4.18977  Sterimol/B2: 4.20955  Sterimol/B3: 4.4067
  Sterimol/B4: 6.49821  Sterimol/L: 18.2218 
 
 Surface and Volume Properties
  Accessible surface: 700.759  Positive charged surface: 473.797  Negative charged surface: 226.962  Volume: 397.875
  Hydrophobic surface: 524.781  Hydrophilic surface: 175.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01212043
COMGENEX-ZINC06832753