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CHEMDIV-ZINC02467525

 MMsINC code: MMs00878662
Type: Neutral
Formula: C21H20ClN3O3S
SMILES:   Clc1ccc(N2C(=O)c3c4CCCc4sc3N(CC(=O)N3CCCC3)C2=O)cc1
InChI:   InChI=1/C21H20ClN3O3S/c22-13-6-8-14(9-7-13)25-19(27)18-15-4-3-5-16(15)29-20(18)24(21(25)28)12-17(26)23-10-1-2-11-23/h6-9H,1-5,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.928 g/mol  logS: -5.44163  SlogP: 4.09934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938728  Sterimol/B1: 2.45556  Sterimol/B2: 4.93767  Sterimol/B3: 5.27561
  Sterimol/B4: 9.96091  Sterimol/L: 15.3066 
 
 Surface and Volume Properties
  Accessible surface: 674.403  Positive charged surface: 410.531  Negative charged surface: 263.873  Volume: 377.875
  Hydrophobic surface: 595.837  Hydrophilic surface: 78.566
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.