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PUBCHEM-ZINC06575098

 MMsINC code: MMs03804763
Type: Neutral
Formula: C19H23N3O6S
SMILES:   S(=O)(=O)(NN)CCC(NC(OCc1ccccc1)=O)C(OCc1ccccc1)=O
InChI:   InChI=1/C19H23N3O6S/c20-22-29(25,26)12-11-17(18(23)27-13-15-7-3-1-4-8-15)21-19(24)28-14-16-9-5-2-6-10-16/h1-10,17,22H,11-14,20H2,(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=83.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.474 g/mol  logS: -4.16269  SlogP: 1.7408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525357  Sterimol/B1: 3.30187  Sterimol/B2: 4.31533  Sterimol/B3: 4.50046
  Sterimol/B4: 7.63784  Sterimol/L: 20.5019 
 
 Surface and Volume Properties
  Accessible surface: 736.38  Positive charged surface: 415.392  Negative charged surface: 320.988  Volume: 374.5
  Hydrophobic surface: 488.507  Hydrophilic surface: 247.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.