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OTAVA-ZINC06133273

 MMsINC code: MMs02604961
Type: Neutral
Formula: C31H32ClN3O2S
SMILES:   Clc1ccc(S(=O)(=O)NCC(N2CCN(CC2)C(c2ccccc2)c2ccccc2)c2ccccc2)
cc1
InChI:   InChI=1/C31H32ClN3O2S/c32-28-16-18-29(19-17-28)38(36,37)33-24-30(25-10-4-1-5-11-25)34-20-22-35(23-21-34)31(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,30-31,33H,20-24H2/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.135 g/mol  logS: -7.20547  SlogP: 5.9578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108126  Sterimol/B1: 2.41778  Sterimol/B2: 5.04001  Sterimol/B3: 5.04646
  Sterimol/B4: 10.8863  Sterimol/L: 18.3926 
 
 Surface and Volume Properties
  Accessible surface: 846.753  Positive charged surface: 456.218  Negative charged surface: 390.535  Volume: 519.5
  Hydrophobic surface: 775.991  Hydrophilic surface: 70.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02604962
OTAVA-ZINC06133273