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CHEMBRIDGE-ZINC02190048

 MMsINC code: MMs00703946
Type: Neutral
Formula: C23H27ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(=O)N1CCCCCC1)C
InChI:   InChI=1/C23H27ClN2O2S/c1-15-10-11-17-19(14-15)29-22(25-21(27)16-8-4-5-9-18(16)24)20(17)23(28)26-12-6-2-3-7-13-26/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3,(H,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431 g/mol  logS: -6.65426  SlogP: 5.79474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789184  Sterimol/B1: 2.53777  Sterimol/B2: 3.99333  Sterimol/B3: 4.36325
  Sterimol/B4: 9.92151  Sterimol/L: 17.0774 
 
 Surface and Volume Properties
  Accessible surface: 667.309  Positive charged surface: 411.821  Negative charged surface: 255.488  Volume: 404
  Hydrophobic surface: 602.845  Hydrophilic surface: 64.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.