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PUBCHEM-ZINC06035571

 MMsINC code: MMs03505636
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S(C(C(=O)c1cc2CCCc2cc1)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H18N2O4S/c1-12(19(24)15-6-5-13-3-2-4-14(13)9-15)28-21-23-22-20(27-21)16-7-8-17-18(10-16)26-11-25-17/h5-10,12H,2-4,11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=97.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -8.71763  SlogP: 4.31744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215325  Sterimol/B1: 2.02609  Sterimol/B2: 3.7946  Sterimol/B3: 4.79187
  Sterimol/B4: 5.3622  Sterimol/L: 22.2616 
 
 Surface and Volume Properties
  Accessible surface: 658.624  Positive charged surface: 383.245  Negative charged surface: 275.379  Volume: 355.625
  Hydrophobic surface: 460.842  Hydrophilic surface: 197.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.