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IBS-ZINC00524042

 MMsINC code: MMs01745963
Type: Neutral
Formula: C15H12N4O2S
SMILES:   S1c2n(N=C1c1occc1)c(nn2)-c1cc(OCC)ccc1
InChI:   InChI=1/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)13-16-17-15-19(13)18-14(22-15)12-7-4-8-21-12/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -6.23038  SlogP: 3.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00901882  Sterimol/B1: 2.47325  Sterimol/B2: 3.03752  Sterimol/B3: 4.54915
  Sterimol/B4: 5.54876  Sterimol/L: 18.4743 
 
 Surface and Volume Properties
  Accessible surface: 547.854  Positive charged surface: 277.086  Negative charged surface: 270.768  Volume: 277.25
  Hydrophobic surface: 427.804  Hydrophilic surface: 120.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.