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CHEMBRIDGE-ZINC02835473

 MMsINC code: MMs00722627
Type: Neutral
Formula: C21H25N5O2S
SMILES:   S(CC(=O)Nc1ncccc1C)c1nnc(n1C)C(Oc1ccc(cc1)CC)C
InChI:   InChI=1/C21H25N5O2S/c1-5-16-8-10-17(11-9-16)28-15(3)20-24-25-21(26(20)4)29-13-18(27)23-19-14(2)7-6-12-22-19/h6-12,15H,5,13H2,1-4H3,(H,22,23,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -5.677  SlogP: 4.40639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027522  Sterimol/B1: 3.47307  Sterimol/B2: 3.84718  Sterimol/B3: 4.67466
  Sterimol/B4: 5.30598  Sterimol/L: 24.4168 
 
 Surface and Volume Properties
  Accessible surface: 738.489  Positive charged surface: 479.8  Negative charged surface: 258.688  Volume: 396.875
  Hydrophobic surface: 567.845  Hydrophilic surface: 170.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.