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KEYORGANICS-ZINC01384674

 MMsINC code: MMs02095463
Type: Neutral
Formula: C18H18N4S
SMILES:   S=C(n1nc(N(C)C)c(c1)-c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C18H18N4S/c1-21(2)17-16(14-9-5-3-6-10-14)13-22(20-17)18(23)19-15-11-7-4-8-12-15/h3-13H,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -5.66733  SlogP: 3.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468724  Sterimol/B1: 2.31644  Sterimol/B2: 3.36818  Sterimol/B3: 3.69347
  Sterimol/B4: 8.06346  Sterimol/L: 17.4672 
 
 Surface and Volume Properties
  Accessible surface: 579.485  Positive charged surface: 358.565  Negative charged surface: 220.92  Volume: 316.5
  Hydrophobic surface: 483.034  Hydrophilic surface: 96.451
 
 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.