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ENAMINE-ZINC02352450

 MMsINC code: MMs01250215
Type: Neutral
Formula: C17H14N4S
SMILES:   s1c2c(nc1Nc1n(nc(c1)C)-c1ccccc1)cccc2
InChI:   InChI=1/C17H14N4S/c1-12-11-16(21(20-12)13-7-3-2-4-8-13)19-17-18-14-9-5-6-10-15(14)22-17/h2-11H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -5.07061  SlogP: 4.53402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224984  Sterimol/B1: 1.969  Sterimol/B2: 2.52735  Sterimol/B3: 3.21361
  Sterimol/B4: 9.3676  Sterimol/L: 16.051 
 
 Surface and Volume Properties
  Accessible surface: 541.11  Positive charged surface: 283.648  Negative charged surface: 257.462  Volume: 288.25
  Hydrophobic surface: 486.642  Hydrophilic surface: 54.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.