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CHEMDIV-ZINC02396280

 MMsINC code: MMs00875022
Type: Neutral
Formula: C25H32ClNO4S
SMILES:   Clc1c(cc(OC(C(=O)N(Cc2ccc(cc2)C(C)C)C2CCS(=O)(=O)C2)C)cc1C)C
InChI:   InChI=1/C25H32ClNO4S/c1-16(2)21-8-6-20(7-9-21)14-27(22-10-11-32(29,30)15-22)25(28)19(5)31-23-12-17(3)24(26)18(4)13-23/h6-9,12-13,16,19,22H,10-11,14-15H2,1-5H3/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.053 g/mol  logS: -6.61832  SlogP: 5.32984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848435  Sterimol/B1: 2.41604  Sterimol/B2: 2.50011  Sterimol/B3: 5.4032
  Sterimol/B4: 10.1194  Sterimol/L: 18.9022 
 
 Surface and Volume Properties
  Accessible surface: 756.052  Positive charged surface: 422.575  Negative charged surface: 333.477  Volume: 450.375
  Hydrophobic surface: 600.602  Hydrophilic surface: 155.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.