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ENAMINE-ZINC06627139

 MMsINC code: MMs01687713
Type: Neutral
Formula: C16H11Cl2N3OS
SMILES:   Clc1cc(cnc1Cl)C(=O)N(c1ccccc1)c1scc(n1)C
InChI:   InChI=1/C16H11Cl2N3OS/c1-10-9-23-16(20-10)21(12-5-3-2-4-6-12)15(22)11-7-13(17)14(18)19-8-11/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=144.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.256 g/mol  logS: -5.3792  SlogP: 5.13182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618461  Sterimol/B1: 3.02993  Sterimol/B2: 3.50859  Sterimol/B3: 5.0656
  Sterimol/B4: 6.92623  Sterimol/L: 15.4085 
 
 Surface and Volume Properties
  Accessible surface: 548.93  Positive charged surface: 237.272  Negative charged surface: 311.658  Volume: 300.625
  Hydrophobic surface: 492.11  Hydrophilic surface: 56.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.