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ENAMINE-ZINC06842399

 MMsINC code: MMs01703260
Type: Neutral
Formula: C18H25N7OS
SMILES:   S(Cc1nnnn1CCCC)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H25N7OS/c1-5-6-11-24-16(19-22-23-24)12-27-18-21-20-17(25(18)13(2)3)14-7-9-15(26-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.512 g/mol  logS: -5.3795  SlogP: 4.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081552  Sterimol/B1: 2.34028  Sterimol/B2: 3.95437  Sterimol/B3: 4.76416
  Sterimol/B4: 8.54742  Sterimol/L: 19.1574 
 
 Surface and Volume Properties
  Accessible surface: 680.513  Positive charged surface: 414.48  Negative charged surface: 232.592  Volume: 373.875
  Hydrophobic surface: 504.379  Hydrophilic surface: 176.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.