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CHEMBRIDGE-ZINC04555112

 MMsINC code: MMs00771627
Type: Neutral
Formula: C23H21NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CCCc3ccccc3)C1=O)cccc2
InChI:   InChI=1/C23H21NO3S/c25-20(21-13-7-15-28-21)16-23(27)18-11-4-5-12-19(18)24(22(23)26)14-6-10-17-8-2-1-3-9-17/h1-5,7-9,11-13,15,27H,6,10,14,16H2/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=84.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -5.21982  SlogP: 4.49957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590258  Sterimol/B1: 2.89539  Sterimol/B2: 3.52825  Sterimol/B3: 4.67913
  Sterimol/B4: 8.34773  Sterimol/L: 19.0829 
 
 Surface and Volume Properties
  Accessible surface: 663.114  Positive charged surface: 346.285  Negative charged surface: 316.829  Volume: 373.625
  Hydrophobic surface: 593.623  Hydrophilic surface: 69.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.