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ENAMINE-ZINC02627118

 MMsINC code: MMs01259566
Type: Neutral
Formula: C18H22N4OS
SMILES:   S(CC#N)c1nnc(n1C1CCCCC1C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H22N4OS/c1-13-5-3-4-6-16(13)22-17(20-21-18(22)24-12-11-19)14-7-9-15(23-2)10-8-14/h7-10,13,16H,3-6,12H2,1-2H3/t13-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=433.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -6.28685  SlogP: 4.41608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103297  Sterimol/B1: 2.21028  Sterimol/B2: 2.68224  Sterimol/B3: 6.01959
  Sterimol/B4: 6.37442  Sterimol/L: 17.816 
 
 Surface and Volume Properties
  Accessible surface: 562.404  Positive charged surface: 373.886  Negative charged surface: 188.518  Volume: 324.625
  Hydrophobic surface: 410.105  Hydrophilic surface: 152.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.