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CHEMDIV-ZINC00201321

 MMsINC code: MMs00838530
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S1C2(N(N=C1NC(=O)C)C(=O)C)CCCc1c2cccc1
InChI:   InChI=1/C15H17N3O2S/c1-10(19)16-14-17-18(11(2)20)15(21-14)9-5-7-12-6-3-4-8-13(12)15/h3-4,6,8H,5,7,9H2,1-2H3,(H,16,17,19)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=103.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.35981  SlogP: 2.48957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162437  Sterimol/B1: 3.9275  Sterimol/B2: 4.56722  Sterimol/B3: 4.73248
  Sterimol/B4: 5.69513  Sterimol/L: 14.2025 
 
 Surface and Volume Properties
  Accessible surface: 511.533  Positive charged surface: 309.009  Negative charged surface: 202.524  Volume: 275.625
  Hydrophobic surface: 401.951  Hydrophilic surface: 109.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.