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ENAMINE-ZINC05656900

 MMsINC code: MMs01631071
Type: Neutral
Formula: C18H18N4S
SMILES:   S=C(Nc1ccc(cc1)C)Nc1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C18H18N4S/c1-12-3-7-14(8-4-12)16-11-17(22-21-16)20-18(23)19-15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H3,19,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -6.55901  SlogP: 4.50244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289929  Sterimol/B1: 2.28549  Sterimol/B2: 3.25765  Sterimol/B3: 3.68585
  Sterimol/B4: 8.03658  Sterimol/L: 18.2217 
 
 Surface and Volume Properties
  Accessible surface: 590.361  Positive charged surface: 336.998  Negative charged surface: 253.363  Volume: 312.125
  Hydrophobic surface: 446.059  Hydrophilic surface: 144.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.