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IBS-ZINC00754209

 MMsINC code: MMs01757932
Type: Neutral
Formula: C21H17NO4S
SMILES:   S1c2c(N=C(CC1c1ccccc1O)C=1C(OC(=CC=1O)C)=O)cccc2
InChI:   InChI=1/C21H17NO4S/c1-12-10-17(24)20(21(25)26-12)15-11-19(13-6-2-4-8-16(13)23)27-18-9-5-3-7-14(18)22-15/h2-10,19,23-24H,11H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=125.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.436 g/mol  logS: -5.94407  SlogP: 5.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11306  Sterimol/B1: 3.98387  Sterimol/B2: 4.33662  Sterimol/B3: 4.73945
  Sterimol/B4: 8.91607  Sterimol/L: 14.8375 
 
 Surface and Volume Properties
  Accessible surface: 598.907  Positive charged surface: 332.439  Negative charged surface: 266.469  Volume: 343.25
  Hydrophobic surface: 465.075  Hydrophilic surface: 133.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.