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COMGENEX-ZINC04424783

 MMsINC code: MMs01139163
Type: Neutral
Formula: C18H25ClN2O3S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)COC)C(=O)NCCCCC
InChI:   InChI=1/C18H25ClN2O3S/c1-3-4-7-10-20-17(23)15-12-25-18(21(15)16(22)11-24-2)13-8-5-6-9-14(13)19/h5-6,8-9,15,18H,3-4,7,10-12H2,1-2H3,(H,20,23)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.928 g/mol  logS: -5.05539  SlogP: 3.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151501  Sterimol/B1: 4.60594  Sterimol/B2: 5.02467  Sterimol/B3: 5.12409
  Sterimol/B4: 6.23925  Sterimol/L: 17.2306 
 
 Surface and Volume Properties
  Accessible surface: 660.17  Positive charged surface: 445.632  Negative charged surface: 214.538  Volume: 358
  Hydrophobic surface: 542.881  Hydrophilic surface: 117.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.