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CHEMDIV-ZINC06934794

 MMsINC code: MMs01064363
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1cc2CC(N(c2cc1)C(=O)C1CCC1)C
InChI:   InChI=1/C19H22N2O4S/c1-13-10-15-11-17(26(23,24)20-12-16-6-3-9-25-16)7-8-18(15)21(13)19(22)14-4-2-5-14/h3,6-9,11,13-14,20H,2,4-5,10,12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=64.9662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.17359  SlogP: 3.10217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139384  Sterimol/B1: 2.55841  Sterimol/B2: 3.10506  Sterimol/B3: 6.98249
  Sterimol/B4: 7.70468  Sterimol/L: 16.5945 
 
 Surface and Volume Properties
  Accessible surface: 617.568  Positive charged surface: 245.848  Negative charged surface: 225.508  Volume: 340.25
  Hydrophobic surface: 476.426  Hydrophilic surface: 141.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.