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CHEMBRIDGE-ZINC00986022

 MMsINC code: MMs00649727
Type: Neutral
Formula: C25H18ClN3O3S
SMILES:   Clc1cc2c(nc(SC3CC(=O)N(C3=O)c3ccccc3OC)nc2-c2ccccc2)cc1
InChI:   InChI=1/C25H18ClN3O3S/c1-32-20-10-6-5-9-19(20)29-22(30)14-21(24(29)31)33-25-27-18-12-11-16(26)13-17(18)23(28-25)15-7-3-2-4-8-15/h2-13,21H,14H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.956 g/mol  logS: -9.24592  SlogP: 5.383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135328  Sterimol/B1: 2.33515  Sterimol/B2: 3.19904  Sterimol/B3: 6.81214
  Sterimol/B4: 9.31231  Sterimol/L: 17.4168 
 
 Surface and Volume Properties
  Accessible surface: 730.26  Positive charged surface: 377.826  Negative charged surface: 345.296  Volume: 417.5
  Hydrophobic surface: 614.96  Hydrophilic surface: 115.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.