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CHEMDIV-ZINC06866773

 MMsINC code: MMs01048653
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1cc2CC(N(c2cc1)C(=O)C1CC1)C
InChI:   InChI=1/C18H20N2O4S/c1-12-9-14-10-16(25(22,23)19-11-15-3-2-8-24-15)6-7-17(14)20(12)18(21)13-4-5-13/h2-3,6-8,10,12-13,19H,4-5,9,11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=52.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.65837  SlogP: 2.71207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878744  Sterimol/B1: 3.22486  Sterimol/B2: 3.46969  Sterimol/B3: 5.03742
  Sterimol/B4: 6.36582  Sterimol/L: 17.9184 
 
 Surface and Volume Properties
  Accessible surface: 605.078  Positive charged surface: 331.98  Negative charged surface: 273.098  Volume: 327.5
  Hydrophobic surface: 425.782  Hydrophilic surface: 179.296
 
 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.