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CHEMDIV-ZINC04900861

 MMsINC code: MMs00962049
Type: Neutral
Formula: C20H15ClN2O2S
SMILES:   Clc1ccc(N(C(=O)c2sc3nc4c(cc(OC)cc4)cc3c2)C)cc1
InChI:   InChI=1/C20H15ClN2O2S/c1-23(15-5-3-14(21)4-6-15)20(24)18-11-13-9-12-10-16(25-2)7-8-17(12)22-19(13)26-18/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.871 g/mol  logS: -7.03994  SlogP: 5.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00454227  Sterimol/B1: 2.14161  Sterimol/B2: 2.33583  Sterimol/B3: 2.6883
  Sterimol/B4: 5.77538  Sterimol/L: 22.0073 
 
 Surface and Volume Properties
  Accessible surface: 602.676  Positive charged surface: 315.603  Negative charged surface: 276.201  Volume: 336.5
  Hydrophobic surface: 536.528  Hydrophilic surface: 66.148
 
 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.