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ENAMINE-ZINC04501052

 MMsINC code: MMs01543519
Type: Neutral
Formula: C17H22N4OS
SMILES:   S(CC(=O)N1CCCCC1C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C17H22N4OS/c1-13-7-3-4-9-15(13)21-12-18-19-17(21)23-11-16(22)20-10-6-5-8-14(20)2/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -4.6328  SlogP: 3.06882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709708  Sterimol/B1: 2.25571  Sterimol/B2: 4.12779  Sterimol/B3: 5.87679
  Sterimol/B4: 6.04476  Sterimol/L: 16.0601 
 
 Surface and Volume Properties
  Accessible surface: 576.54  Positive charged surface: 380.129  Negative charged surface: 196.411  Volume: 320
  Hydrophobic surface: 478.433  Hydrophilic surface: 98.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.