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MAYBRIDGE-ZINC01034015

 MMsINC code: MMs02150556
Type: Neutral
Formula: C20H21ClN2O2S2
SMILES:   Clc1cc2c(sc(S(=O)(=O)Nc3ccc(N4CCCCC4)cc3)c2C)cc1
InChI:   InChI=1/C20H21ClN2O2S2/c1-14-18-13-15(21)5-10-19(18)26-20(14)27(24,25)22-16-6-8-17(9-7-16)23-11-3-2-4-12-23/h5-10,13,22H,2-4,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.985 g/mol  logS: -6.43473  SlogP: 5.65422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137106  Sterimol/B1: 2.17986  Sterimol/B2: 4.49148  Sterimol/B3: 6.27191
  Sterimol/B4: 7.19628  Sterimol/L: 16.4866 
 
 Surface and Volume Properties
  Accessible surface: 643.74  Positive charged surface: 349.677  Negative charged surface: 288.284  Volume: 369.5
  Hydrophobic surface: 556.859  Hydrophilic surface: 86.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.