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IFLAB-ZINC01926048

 MMsINC code: MMs01988204
Type: Neutral
Formula: C19H20N2O5S
SMILES:   s1c2c(CCN(C2)C)c(C(OCC)=O)c1NC(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C19H20N2O5S/c1-3-26-19(25)15-13-8-9-21(2)10-14(13)27-17(15)20-16(22)11-6-4-5-7-12(11)18(23)24/h4-7H,3,8-10H2,1-2H3,(H,20,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=100.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -4.20646  SlogP: 3.12957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505055  Sterimol/B1: 2.44932  Sterimol/B2: 2.85967  Sterimol/B3: 4.1798
  Sterimol/B4: 10.9468  Sterimol/L: 17.127 
 
 Surface and Volume Properties
  Accessible surface: 647.175  Positive charged surface: 433.939  Negative charged surface: 213.236  Volume: 347.5
  Hydrophobic surface: 479.506  Hydrophilic surface: 167.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.