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PUBCHEM-ZINC00998570

 MMsINC code: MMs02752917
Type: Neutral
Formula: C20H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1C2CC(C1)CC2)CCC
InChI:   InChI=1/C20H28N2O2S/c1-2-3-11-5-7-14-16(10-11)25-20(17(14)18(21)23)22-19(24)15-9-12-4-6-13(15)8-12/h11-13,15H,2-10H2,1H3,(H2,21,23)(H,22,24)/t11-,12-,13+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=73.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -6.70627  SlogP: 4.12664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038814  Sterimol/B1: 2.49079  Sterimol/B2: 3.29168  Sterimol/B3: 3.72341
  Sterimol/B4: 8.6543  Sterimol/L: 18.617 
 
 Surface and Volume Properties
  Accessible surface: 632.651  Positive charged surface: 456.425  Negative charged surface: 176.226  Volume: 355.5
  Hydrophobic surface: 491.772  Hydrophilic surface: 140.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.