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CHEMBRIDGE-ZINC04865570

 MMsINC code: MMs00804784
Type: Ionized
Formula: C21H18NO3S-
SMILES:   s1c(C)c(C)c(C(=O)[O-])c1NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19NO3S/c1-13-14(2)26-20(17(13)21(24)25)22-19(23)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,1-2H3,(H,22,23)(H,24,25)/p-1

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Potential Energy
Epot(MMFF94)=69.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.72752  SlogP: 3.49904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152824  Sterimol/B1: 3.47023  Sterimol/B2: 5.32746  Sterimol/B3: 5.39473
  Sterimol/B4: 6.00672  Sterimol/L: 15.4227 
 
 Surface and Volume Properties
  Accessible surface: 614.675  Positive charged surface: 322.964  Negative charged surface: 291.711  Volume: 347.875
  Hydrophobic surface: 519.522  Hydrophilic surface: 95.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00804783
CHEMBRIDGE-ZINC04865570