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CHEMDIV-ZINC04730778

 MMsINC code: MMs00945178
Type: Neutral
Formula: C20H32N2O3S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NC1CCCCC1C)c1ccc(cc1)C
InChI:   InChI=1/C20H32N2O3S/c1-5-15(3)19(20(23)21-18-9-7-6-8-16(18)4)22-26(24,25)17-12-10-14(2)11-13-17/h10-13,15-16,18-19,22H,5-9H2,1-4H3,(H,21,23)/t15-,16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.553 g/mol  logS: -4.78823  SlogP: 3.38292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156641  Sterimol/B1: 2.45812  Sterimol/B2: 3.53576  Sterimol/B3: 4.21905
  Sterimol/B4: 8.81847  Sterimol/L: 14.4336 
 
 Surface and Volume Properties
  Accessible surface: 616.51  Positive charged surface: 400.555  Negative charged surface: 215.955  Volume: 379.75
  Hydrophobic surface: 486.822  Hydrophilic surface: 129.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.