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CHEMDIV-ZINC03670803

 MMsINC code: MMs00916571
Type: Neutral
Formula: C18H14N4O2S2
SMILES:   s1c2c(nc1SCC(=O)NCC1=NNC(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C18H14N4O2S2/c23-16(10-25-18-20-13-7-3-4-8-15(13)26-18)19-9-14-11-5-1-2-6-12(11)17(24)22-21-14/h1-8H,9-10H2,(H,19,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=86.6581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -6.46661  SlogP: 2.6523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00250748  Sterimol/B1: 2.37313  Sterimol/B2: 2.37734  Sterimol/B3: 2.54331
  Sterimol/B4: 6.68812  Sterimol/L: 21.3163 
 
 Surface and Volume Properties
  Accessible surface: 624.304  Positive charged surface: 325.824  Negative charged surface: 298.479  Volume: 335.125
  Hydrophobic surface: 403.366  Hydrophilic surface: 220.938
 
 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.