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COMGENEX-ZINC06739479

 MMsINC code: MMs01198358
Type: Neutral
Formula: C14H24N4O2S
SMILES:   s1c(cnc1NC(=O)CN(CCC)C(=O)NC(C)(C)C)C
InChI:   InChI=1/C14H24N4O2S/c1-6-7-18(13(20)17-14(3,4)5)9-11(19)16-12-15-8-10(2)21-12/h8H,6-7,9H2,1-5H3,(H,17,20)(H,15,16,19)

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Potential Energy
Epot(MMFF94)=32.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.438 g/mol  logS: -2.79014  SlogP: 2.61012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855615  Sterimol/B1: 2.16586  Sterimol/B2: 2.72704  Sterimol/B3: 4.61512
  Sterimol/B4: 9.25256  Sterimol/L: 16.3559 
 
 Surface and Volume Properties
  Accessible surface: 591.595  Positive charged surface: 405.488  Negative charged surface: 186.107  Volume: 308
  Hydrophobic surface: 440.885  Hydrophilic surface: 150.71
 
 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.