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COMGENEX-ZINC04796207

 MMsINC code: MMs01161819
Type: Neutral
Formula: C18H25N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NCCCC)C(C)C)-c1ccccc1
InChI:   InChI=1/C18H25N5O2S/c1-4-5-11-19-17(25)20-14(12(2)3)15(24)21-18-23-22-16(26-18)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H2,19,20,25)(H,21,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=43.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.497 g/mol  logS: -5.99958  SlogP: 3.2675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0245686  Sterimol/B1: 2.4991  Sterimol/B2: 3.33684  Sterimol/B3: 3.60689
  Sterimol/B4: 7.71023  Sterimol/L: 23.1219 
 
 Surface and Volume Properties
  Accessible surface: 674.399  Positive charged surface: 421.484  Negative charged surface: 252.916  Volume: 361
  Hydrophobic surface: 481.33  Hydrophilic surface: 193.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.