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COMGENEX-ZINC00325639

 MMsINC code: MMs01123242
Type: Neutral
Formula: C15H22N4O2S
SMILES:   s1ccnc1NC(=O)CN(CC=C)C(=O)NC1CCCCC1
InChI:   InChI=1/C15H22N4O2S/c1-2-9-19(11-13(20)18-14-16-8-10-22-14)15(21)17-12-6-4-3-5-7-12/h2,8,10,12H,1,3-7,9,11H2,(H,17,21)(H,16,18,20)

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Potential Energy
Epot(MMFF94)=22.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.433 g/mol  logS: -2.93351  SlogP: 2.6119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063349  Sterimol/B1: 2.41057  Sterimol/B2: 2.56143  Sterimol/B3: 4.30882
  Sterimol/B4: 9.19902  Sterimol/L: 16.862 
 
 Surface and Volume Properties
  Accessible surface: 581.109  Positive charged surface: 398.96  Negative charged surface: 182.149  Volume: 308.75
  Hydrophobic surface: 435.584  Hydrophilic surface: 145.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.