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PUBCHEM-ZINC00696066

 MMsINC code: MMs02730116
Type: Neutral
Formula: C21H20ClN3O3S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc2c(CCCCC2)c1C(=O)N
InChI:   InChI=1/C21H20ClN3O3S/c1-11-16(18(25-28-11)12-7-5-6-9-14(12)22)20(27)24-21-17(19(23)26)13-8-3-2-4-10-15(13)29-21/h5-7,9H,2-4,8,10H2,1H3,(H2,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.928 g/mol  logS: -7.26524  SlogP: 4.98496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148204  Sterimol/B1: 2.27483  Sterimol/B2: 4.3537  Sterimol/B3: 4.97476
  Sterimol/B4: 10.232  Sterimol/L: 15.8165 
 
 Surface and Volume Properties
  Accessible surface: 667.777  Positive charged surface: 362.677  Negative charged surface: 305.1  Volume: 378.625
  Hydrophobic surface: 534.264  Hydrophilic surface: 133.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.