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CHEMBRIDGE-ZINC01061355

 MMsINC code: MMs00656043
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1C)C(Oc1ccc(cc1)CC)C
InChI:   InChI=1/C22H25N3O3S/c1-5-16-6-10-19(11-7-16)28-15(2)21-23-24-22(25(21)3)29-14-20(26)17-8-12-18(27-4)13-9-17/h6-13,15H,5,14H2,1-4H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.61661  SlogP: 4.95577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260104  Sterimol/B1: 3.50185  Sterimol/B2: 3.51259  Sterimol/B3: 4.33451
  Sterimol/B4: 6.5037  Sterimol/L: 23.9105 
 
 Surface and Volume Properties
  Accessible surface: 734.057  Positive charged surface: 468.073  Negative charged surface: 265.984  Volume: 398.625
  Hydrophobic surface: 572.584  Hydrophilic surface: 161.473
 
 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.