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OTAVA-ZINC01922817

 MMsINC code: MMs02567582
Type: Neutral
Formula: C19H18N6OS2
SMILES:   s1c2c(nc1NC(=O)Cn1c(nnc1SCc1ccccc1)N)cc(cc2)C
InChI:   InChI=1/C19H18N6OS2/c1-12-7-8-15-14(9-12)21-18(28-15)22-16(26)10-25-17(20)23-24-19(25)27-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H2,20,23)(H,21,22,26)

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Potential Energy
Epot(MMFF94)=55.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.526 g/mol  logS: -7.34825  SlogP: 4.24222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614702  Sterimol/B1: 2.96826  Sterimol/B2: 4.34188  Sterimol/B3: 4.82595
  Sterimol/B4: 9.21523  Sterimol/L: 18.8122 
 
 Surface and Volume Properties
  Accessible surface: 696.1  Positive charged surface: 392.182  Negative charged surface: 303.918  Volume: 370.25
  Hydrophobic surface: 473.873  Hydrophilic surface: 222.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.