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COMGENEX-ZINC04930975

 MMsINC code: MMs01171145
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(C)(C)C)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H28N4O2S/c1-7-13(3)15(21-18(26)20(4,5)6)16(25)22-19-24-23-17(27-19)14-10-8-12(2)9-11-14/h8-11,13,15H,7H2,1-6H3,(H,21,26)(H,22,24,25)/t13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=85.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -6.71597  SlogP: 4.02902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421099  Sterimol/B1: 2.22044  Sterimol/B2: 3.50081  Sterimol/B3: 3.82162
  Sterimol/B4: 9.11794  Sterimol/L: 20.1926 
 
 Surface and Volume Properties
  Accessible surface: 686.199  Positive charged surface: 405.815  Negative charged surface: 280.384  Volume: 383.25
  Hydrophobic surface: 492.639  Hydrophilic surface: 193.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.