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NCID-ZINC01728175

 MMsINC code: MMs02351603
Type: Neutral
Formula: C21H23NO7S
SMILES:   S(OC1CC(N(C1)C(OCc1ccccc1)=O)C(OC)=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H23NO7S/c1-15-8-10-18(11-9-15)30(25,26)29-17-12-19(20(23)27-2)22(13-17)21(24)28-14-16-6-4-3-5-7-16/h3-11,17,19H,12-14H2,1-2H3/t17-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=75.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.481 g/mol  logS: -4.92413  SlogP: 2.91942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674524  Sterimol/B1: 3.218  Sterimol/B2: 4.26636  Sterimol/B3: 4.72543
  Sterimol/B4: 9.47808  Sterimol/L: 18.5506 
 
 Surface and Volume Properties
  Accessible surface: 727.495  Positive charged surface: 436.675  Negative charged surface: 290.82  Volume: 385.625
  Hydrophobic surface: 600.423  Hydrophilic surface: 127.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.