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PUBCHEM-ZINC03033963

 MMsINC code: MMs02983594
Type: Neutral
Formula: C19H27ClN2O2S
SMILES:   ClCC(=O)N(C(C(=O)NC1CCCCC1)c1sccc1)C1CCCC1
InChI:   InChI=1/C19H27ClN2O2S/c20-13-17(23)22(15-9-4-5-10-15)18(16-11-6-12-25-16)19(24)21-14-7-2-1-3-8-14/h6,11-12,14-15,18H,1-5,7-10,13H2,(H,21,24)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=106.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.956 g/mol  logS: -4.5966  SlogP: 4.3436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204753  Sterimol/B1: 2.53779  Sterimol/B2: 3.57025  Sterimol/B3: 7.16066
  Sterimol/B4: 9.20207  Sterimol/L: 14.9066 
 
 Surface and Volume Properties
  Accessible surface: 618.467  Positive charged surface: 399.266  Negative charged surface: 219.201  Volume: 362
  Hydrophobic surface: 522.911  Hydrophilic surface: 95.556
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.