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IFLAB-ZINC04087193

 MMsINC code: MMs02015017
Type: Neutral
Formula: C14H15N3O2S2
SMILES:   s1c2c(CCN(C2)C)c(C(=O)N)c1NC(=O)c1sccc1
InChI:   InChI=1/C14H15N3O2S2/c1-17-5-4-8-10(7-17)21-14(11(8)12(15)18)16-13(19)9-3-2-6-20-9/h2-3,6H,4-5,7H2,1H3,(H2,15,18)(H,16,19)

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Potential Energy
Epot(MMFF94)=59.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.425 g/mol  logS: -3.58691  SlogP: 2.41507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227162  Sterimol/B1: 2.65568  Sterimol/B2: 3.06935  Sterimol/B3: 3.07211
  Sterimol/B4: 6.89752  Sterimol/L: 16.7232 
 
 Surface and Volume Properties
  Accessible surface: 532.236  Positive charged surface: 321.696  Negative charged surface: 210.54  Volume: 278.25
  Hydrophobic surface: 394.448  Hydrophilic surface: 137.788
 
 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


MMs02015018
IFLAB-ZINC04087193