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PUBCHEM-ZINC05649228

 MMsINC code: MMs03335344
Type: Neutral
Formula: C14H18N6O2S2
SMILES:   s1ccnc1NC(=O)CN1CCN(CC1)CC(=O)Nc1sccn1
InChI:   InChI=1/C14H18N6O2S2/c21-11(17-13-15-1-7-23-13)9-19-3-5-20(6-4-19)10-12(22)18-14-16-2-8-24-14/h1-2,7-8H,3-6,9-10H2,(H,15,17,21)(H,16,18,22)

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Potential Energy
Epot(MMFF94)=109.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.47 g/mol  logS: -2.47076  SlogP: 0.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411642  Sterimol/B1: 2.31186  Sterimol/B2: 2.41028  Sterimol/B3: 4.3074
  Sterimol/B4: 7.70762  Sterimol/L: 19.5012 
 
 Surface and Volume Properties
  Accessible surface: 614.804  Positive charged surface: 424.978  Negative charged surface: 189.827  Volume: 314
  Hydrophobic surface: 479.83  Hydrophilic surface: 134.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03335345
PUBCHEM-ZINC05649228