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CHEMDIV-ZINC06739226

 MMsINC code: MMs01007606
Type: Neutral
Formula: C17H22N4O4S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)NCCNC(=O)C)CS(=O)(=O)C2
InChI:   InChI=1/C17H22N4O4S2/c1-10-3-4-12(16(23)19-6-5-18-11(2)22)7-13(10)20-17-21-14-8-27(24,25)9-15(14)26-17/h3-4,7,14-15H,5-6,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=66.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.519 g/mol  logS: -3.62496  SlogP: 0.54122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251267  Sterimol/B1: 2.20429  Sterimol/B2: 3.39179  Sterimol/B3: 3.50734
  Sterimol/B4: 10.6711  Sterimol/L: 19.1995 
 
 Surface and Volume Properties
  Accessible surface: 677.365  Positive charged surface: 402.173  Negative charged surface: 275.192  Volume: 356
  Hydrophobic surface: 443.991  Hydrophilic surface: 233.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.