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ENAMINE-ZINC04501087

 MMsINC code: MMs01543554
Type: Neutral
Formula: C17H22N4OS
SMILES:   S(C(C(=O)NC1CCCC1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C17H22N4OS/c1-12-7-3-6-10-15(12)21-11-18-20-17(21)23-13(2)16(22)19-14-8-4-5-9-14/h3,6-7,10-11,13-14H,4-5,8-9H2,1-2H3,(H,19,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=84.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -4.94056  SlogP: 3.11512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757095  Sterimol/B1: 2.11192  Sterimol/B2: 3.12568  Sterimol/B3: 5.51039
  Sterimol/B4: 6.2085  Sterimol/L: 16.5337 
 
 Surface and Volume Properties
  Accessible surface: 594.593  Positive charged surface: 374.12  Negative charged surface: 220.473  Volume: 321.875
  Hydrophobic surface: 488.218  Hydrophilic surface: 106.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.