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ENAMINE-ZINC04501100

 MMsINC code: MMs01543567
Type: Neutral
Formula: C17H22N4O3S2
SMILES:   S(CC(=O)N(CC)C1CCS(=O)(=O)C1)c1nncn1-c1ccccc1C
InChI:   InChI=1/C17H22N4O3S2/c1-3-20(14-8-9-26(23,24)11-14)16(22)10-25-17-19-18-12-21(17)15-7-5-4-6-13(15)2/h4-7,12,14H,3,8-11H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.52 g/mol  logS: -4.34043  SlogP: 1.70342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911258  Sterimol/B1: 2.53895  Sterimol/B2: 3.38517  Sterimol/B3: 4.91137
  Sterimol/B4: 8.11035  Sterimol/L: 16.2075 
 
 Surface and Volume Properties
  Accessible surface: 633.583  Positive charged surface: 358.596  Negative charged surface: 274.988  Volume: 352
  Hydrophobic surface: 455.181  Hydrophilic surface: 178.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.