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CHEMDIV-ZINC00218809

 MMsINC code: MMs00842698
Type: Neutral
Formula: C19H28N2O2S
SMILES:   s1cccc1CN1C(CCC1=O)(C(=O)NC1CCCCCCC1)C
InChI:   InChI=1/C19H28N2O2S/c1-19(18(23)20-15-8-5-3-2-4-6-9-15)12-11-17(22)21(19)14-16-10-7-13-24-16/h7,10,13,15H,2-6,8-9,11-12,14H2,1H3,(H,20,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=119.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.511 g/mol  logS: -4.46558  SlogP: 4.1247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191158  Sterimol/B1: 2.11837  Sterimol/B2: 3.3038  Sterimol/B3: 5.83326
  Sterimol/B4: 6.9542  Sterimol/L: 12.2646 
 
 Surface and Volume Properties
  Accessible surface: 526.976  Positive charged surface: 339.353  Negative charged surface: 187.623  Volume: 340.75
  Hydrophobic surface: 451.274  Hydrophilic surface: 75.702
 
 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.