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MAYBRIDGE-ZINC04394625

 MMsINC code: MMs02174680
Type: Neutral
Formula: C14H18N4S
SMILES:   s1cc(nc1C)-c1nc(cc(n1)N1CCCCC1)C
InChI:   InChI=1/C14H18N4S/c1-10-8-13(18-6-4-3-5-7-18)17-14(15-10)12-9-19-11(2)16-12/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.392 g/mol  logS: -3.11033  SlogP: 3.20724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464446  Sterimol/B1: 1.969  Sterimol/B2: 3.08123  Sterimol/B3: 3.18447
  Sterimol/B4: 9.33876  Sterimol/L: 13.8742 
 
 Surface and Volume Properties
  Accessible surface: 524.961  Positive charged surface: 355.453  Negative charged surface: 169.508  Volume: 268
  Hydrophobic surface: 485.885  Hydrophilic surface: 39.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.