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ENAMINE-ZINC06602762

 MMsINC code: MMs01683976
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c2CCCCc2cc1C(=O)NNC(=O)CCc1sc2c(n1)cccc2
InChI:   InChI=1/C19H19N3O2S2/c23-17(9-10-18-20-13-6-2-4-8-15(13)26-18)21-22-19(24)16-11-12-5-1-3-7-14(12)25-16/h2,4,6,8,11H,1,3,5,7,9-10H2,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=58.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -4.9392  SlogP: 3.63031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203202  Sterimol/B1: 2.94114  Sterimol/B2: 3.43644  Sterimol/B3: 4.38473
  Sterimol/B4: 5.02135  Sterimol/L: 22.7155 
 
 Surface and Volume Properties
  Accessible surface: 659.098  Positive charged surface: 389.572  Negative charged surface: 269.526  Volume: 347
  Hydrophobic surface: 537.119  Hydrophilic surface: 121.979
 
 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: no related molecules available.