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ENAMINE-ZINC03411203

 MMsINC code: MMs01425865
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C16H18N4O3S/c1-24(22,23)14-5-3-13(4-6-14)15(21)19-9-11-20(12-10-19)16-17-7-2-8-18-16/h2-8H,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -2.9409  SlogP: 0.8425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774041  Sterimol/B1: 2.30871  Sterimol/B2: 3.16787  Sterimol/B3: 4.12508
  Sterimol/B4: 7.7276  Sterimol/L: 16.5849 
 
 Surface and Volume Properties
  Accessible surface: 579.12  Positive charged surface: 383.704  Negative charged surface: 195.416  Volume: 308
  Hydrophobic surface: 446.748  Hydrophilic surface: 132.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.