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CHEMDIV-ZINC06875397

 MMsINC code: MMs01050790
Type: Neutral
Formula: C18H15N3O2S2
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1sccn1
InChI:   InChI=1/C18H15N3O2S2/c1-21-15(13-7-4-9-24-13)14(16(22)20-18-19-8-10-25-18)11-5-2-3-6-12(11)17(21)23/h2-10,14-15H,1H3,(H,19,20,22)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=75.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -4.52582  SlogP: 3.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237172  Sterimol/B1: 2.28802  Sterimol/B2: 2.79788  Sterimol/B3: 6.24374
  Sterimol/B4: 8.50309  Sterimol/L: 15.5511 
 
 Surface and Volume Properties
  Accessible surface: 568.834  Positive charged surface: 328.761  Negative charged surface: 240.073  Volume: 325.25
  Hydrophobic surface: 490.604  Hydrophilic surface: 78.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.