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CHEMBLOCK-ZINC01441550

 MMsINC code: MMs00526864
Type: Neutral
Formula: C21H23ClN2O2S
SMILES:   Clc1ccc(SC)cc1C(=O)Nc1ccccc1C(=O)N1CCCCC1C
InChI:   InChI=1/C21H23ClN2O2S/c1-14-7-5-6-12-24(14)21(26)16-8-3-4-9-19(16)23-20(25)17-13-15(27-2)10-11-18(17)22/h3-4,8-11,13-14H,5-7,12H2,1-2H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.946 g/mol  logS: -6.23206  SlogP: 5.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934793  Sterimol/B1: 2.34121  Sterimol/B2: 3.29889  Sterimol/B3: 6.19576
  Sterimol/B4: 8.9842  Sterimol/L: 13.9052 
 
 Surface and Volume Properties
  Accessible surface: 638.43  Positive charged surface: 358.207  Negative charged surface: 280.223  Volume: 373.25
  Hydrophobic surface: 547.663  Hydrophilic surface: 90.767
 
 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.