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ASINEX-ZINC00779338

 MMsINC code: MMs00159232
Type: Neutral
Formula: C17H24N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(C)(C)C)n1CC1OCCC1
InChI:   InChI=1/C17H24N4O2S2/c1-17(2,3)18-14(22)11-25-16-20-19-15(13-7-5-9-24-13)21(16)10-12-6-4-8-23-12/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,18,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=78.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.537 g/mol  logS: -5.65796  SlogP: 3.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419471  Sterimol/B1: 2.00793  Sterimol/B2: 5.09513  Sterimol/B3: 5.5676
  Sterimol/B4: 5.81974  Sterimol/L: 18.5242 
 
 Surface and Volume Properties
  Accessible surface: 631.417  Positive charged surface: 416.472  Negative charged surface: 214.945  Volume: 353.625
  Hydrophobic surface: 480.224  Hydrophilic surface: 151.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.