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CHEMBRIDGE-ZINC01061352

 MMsINC code: MMs00656042
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-/m0/s1

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Potential Energy
Epot(MMFF94)=99.1971 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: 0.0367906  Sterimol/B1: 2.13358  Sterimol/B2: 4.05303  Sterimol/B3: 5.73574
  Sterimol/B4: 6.62016  Sterimol/L: 23.3893 
 
 Surface and Volume Properties
  Accessible surface: 736.645  Positive charged surface: 469.418  Negative charged surface: 267.227  Volume: 397.25
  Hydrophobic surface: 573.643  Hydrophilic surface: 163.002
 
 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.