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ANALYTICONDISCOVERY-ZINC04260064

 MMsINC code: MMs00034226
Type: Neutral
Formula: C20H21N3O5S2
SMILES:   s1cccc1CC1NC(=O)C2N(CCN(C2)C(=O)CS(=O)(=O)c2ccccc2)C1=O
InChI:   InChI=1/C20H21N3O5S2/c24-18(13-30(27,28)15-6-2-1-3-7-15)22-8-9-23-17(12-22)19(25)21-16(20(23)26)11-14-5-4-10-29-14/h1-7,10,16-17H,8-9,11-13H2,(H,21,25)/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=138.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.536 g/mol  logS: -3.76502  SlogP: 0.30227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443798  Sterimol/B1: 3.50249  Sterimol/B2: 3.8293  Sterimol/B3: 3.9587
  Sterimol/B4: 5.30721  Sterimol/L: 21.1667 
 
 Surface and Volume Properties
  Accessible surface: 673.887  Positive charged surface: 367.574  Negative charged surface: 306.313  Volume: 381.125
  Hydrophobic surface: 497.173  Hydrophilic surface: 176.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.