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IFLAB-ZINC04087195

 MMsINC code: MMs02015019
Type: Neutral
Formula: C16H19N3O2S2
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(=O)N)c1NC(=O)c1sccc1
InChI:   InChI=1/C16H19N3O2S2/c1-9(2)19-6-5-10-12(8-19)23-16(13(10)14(17)20)18-15(21)11-4-3-7-22-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,17,20)(H,18,21)

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Potential Energy
Epot(MMFF94)=69.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.479 g/mol  logS: -4.24133  SlogP: 3.19367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379298  Sterimol/B1: 2.53594  Sterimol/B2: 2.6256  Sterimol/B3: 4.40879
  Sterimol/B4: 7.43807  Sterimol/L: 17.3562 
 
 Surface and Volume Properties
  Accessible surface: 577.959  Positive charged surface: 328.419  Negative charged surface: 249.54  Volume: 315
  Hydrophobic surface: 405.236  Hydrophilic surface: 172.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02015020
IFLAB-ZINC04087195