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CHEMBRIDGE-ZINC01160973

 MMsINC code: MMs00676009
Type: Neutral
Formula: C20H18N4OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1[nH]c2c(n1)cccc2)CC)-c1ccccc1
InChI:   InChI=1/C20H18N4OS2/c1-2-17(27-20-21-14-10-6-7-11-15(14)22-20)18(25)24-19-23-16(12-26-19)13-8-4-3-5-9-13/h3-12,17H,2H2,1H3,(H,21,22)(H,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.523 g/mol  logS: -7.81968  SlogP: 5.1958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813218  Sterimol/B1: 2.5643  Sterimol/B2: 3.33762  Sterimol/B3: 5.08436
  Sterimol/B4: 11.2496  Sterimol/L: 17.0754 
 
 Surface and Volume Properties
  Accessible surface: 659.996  Positive charged surface: 365.065  Negative charged surface: 294.931  Volume: 361.25
  Hydrophobic surface: 524.984  Hydrophilic surface: 135.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.