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ENAMINE-ZINC03297242

 MMsINC code: MMs01356628
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NCC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C18H17N3O3S2/c1-26(23,24)13-6-7-14-16(10-13)25-18(20-14)19-11-17(22)21-9-8-12-4-2-3-5-15(12)21/h2-7,10H,8-9,11H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -4.68319  SlogP: 2.70097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175842  Sterimol/B1: 2.00379  Sterimol/B2: 4.18829  Sterimol/B3: 5.10954
  Sterimol/B4: 5.17615  Sterimol/L: 18.6532 
 
 Surface and Volume Properties
  Accessible surface: 618.941  Positive charged surface: 336.912  Negative charged surface: 282.029  Volume: 333.125
  Hydrophobic surface: 472.281  Hydrophilic surface: 146.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.