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IBS-ZINC05484582

 MMsINC code: MMs01952752
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1ccccc1Cn1c2c(N=C3SCCCN3C2=O)c2cc(OC)ccc12
InChI:   InChI=1/C21H18ClN3O2S/c1-27-14-7-8-17-15(11-14)18-19(20(26)24-9-4-10-28-21(24)23-18)25(17)12-13-5-2-3-6-16(13)22/h2-3,5-8,11H,4,9-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=68.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -6.37331  SlogP: 5.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814166  Sterimol/B1: 2.33411  Sterimol/B2: 3.08829  Sterimol/B3: 4.31655
  Sterimol/B4: 10.049  Sterimol/L: 15.4911 
 
 Surface and Volume Properties
  Accessible surface: 613.942  Positive charged surface: 360.799  Negative charged surface: 247.472  Volume: 361.375
  Hydrophobic surface: 508.497  Hydrophilic surface: 105.445
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.