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ENAMINE-ZINC04601758

 MMsINC code: MMs01550413
Type: Neutral
Formula: C22H25N5OS
SMILES:   S(C(C(=O)NCCC=1CCCCC=1)C)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C22H25N5OS/c1-16(21(28)23-13-12-17-8-4-2-5-9-17)29-22-19-14-26-27(20(19)24-15-25-22)18-10-6-3-7-11-18/h3,6-8,10-11,14-16H,2,4-5,9,12-13H2,1H3,(H,23,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=91.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -6.85262  SlogP: 4.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219253  Sterimol/B1: 2.30003  Sterimol/B2: 2.56111  Sterimol/B3: 4.44418
  Sterimol/B4: 5.84869  Sterimol/L: 23.9859 
 
 Surface and Volume Properties
  Accessible surface: 721.018  Positive charged surface: 482.632  Negative charged surface: 232.445  Volume: 396.625
  Hydrophobic surface: 567.281  Hydrophilic surface: 153.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.