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ENAMINE-ZINC06510393

MMsINC code: MMs01666884

Type: Neutral
Formula: C19H17N3O4S2
SMILES:   s1cccc1C(=O)NNC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1
InChI:   InChI=1/C19H17N3O4S2/c23-18(21-22-19(24)17-10-5-11-27-17)15-8-4-9-16(12-15)28(25,26)20-13-14-6-2-1-3-7-14/h1-12,20H,13H2,(H,21,23)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -4.99595  SlogP: 2.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560824  Sterimol/B1: 2.26311  Sterimol/B2: 3.44358  Sterimol/B3: 5.48517
  Sterimol/B4: 8.27622  Sterimol/L: 20.1688 
 
 Surface and Volume Properties
  Accessible surface: 685.576  Positive charged surface: 304.048  Negative charged surface: 381.528  Volume: 358.75
  Hydrophobic surface: 501.524  Hydrophilic surface: 184.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.