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CHEMDIV-ZINC02943854

 MMsINC code: MMs00896121
Type: Neutral
Formula: C20H26N2O2S
SMILES:   s1cccc1C(N(C(=O)Nc1cc(OC)ccc1)C1CCCCC1)C
InChI:   InChI=1/C20H26N2O2S/c1-15(19-12-7-13-25-19)22(17-9-4-3-5-10-17)20(23)21-16-8-6-11-18(14-16)24-2/h6-8,11-15,17H,3-5,9-10H2,1-2H3,(H,21,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=78.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -4.7455  SlogP: 5.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138722  Sterimol/B1: 2.20849  Sterimol/B2: 5.01392  Sterimol/B3: 6.29248
  Sterimol/B4: 6.87486  Sterimol/L: 15.5152 
 
 Surface and Volume Properties
  Accessible surface: 615.472  Positive charged surface: 407.538  Negative charged surface: 207.934  Volume: 354.875
  Hydrophobic surface: 570.607  Hydrophilic surface: 44.865
 
 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.