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CHEMDIV-ZINC02497894

 MMsINC code: MMs00881847
Type: Neutral
Formula: C19H18N2O4S2
SMILES:   s1cccc1-c1onc(c1)C(=O)Nc1sc2c(CCCC2)c1C(OCC)=O
InChI:   InChI=1/C19H18N2O4S2/c1-2-24-19(23)16-11-6-3-4-7-14(11)27-18(16)20-17(22)12-10-13(25-21-12)15-8-5-9-26-15/h5,8-10H,2-4,6-7H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=81.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -5.93463  SlogP: 4.77234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216634  Sterimol/B1: 2.10933  Sterimol/B2: 2.52083  Sterimol/B3: 4.6323
  Sterimol/B4: 10.1733  Sterimol/L: 19.4106 
 
 Surface and Volume Properties
  Accessible surface: 665.992  Positive charged surface: 377.971  Negative charged surface: 288.022  Volume: 353.875
  Hydrophobic surface: 543.236  Hydrophilic surface: 122.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.