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CHEMDIV-ZINC05036576

 MMsINC code: MMs00982258
Type: Neutral
Formula: C18H19ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NC(Cc1ccccc1)CC
InChI:   InChI=1/C18H19ClN2OS/c1-3-13(9-12-7-5-4-6-8-12)20-18(22)15-10-16-14(21(15)2)11-17(19)23-16/h4-8,10-11,13H,3,9H2,1-2H3,(H,20,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.882 g/mol  logS: -4.89429  SlogP: 5.00347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152227  Sterimol/B1: 2.50886  Sterimol/B2: 4.15038  Sterimol/B3: 4.25706
  Sterimol/B4: 9.50934  Sterimol/L: 15.2684 
 
 Surface and Volume Properties
  Accessible surface: 590.647  Positive charged surface: 312.168  Negative charged surface: 278.479  Volume: 326.875
  Hydrophobic surface: 552.464  Hydrophilic surface: 38.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.