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PUBCHEM-ZINC06103658

 MMsINC code: MMs03543959
Type: Neutral
Formula: C23H19NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(C\C=C/c3ccccc3)C1=O)cccc2
InChI:   InChI=1/C23H19NO3S/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/h1-13,15,27H,14,16H2/b10-6-/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=108.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.475 g/mol  logS: -5.4624  SlogP: 4.5802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122301  Sterimol/B1: 3.12048  Sterimol/B2: 3.23801  Sterimol/B3: 5.01041
  Sterimol/B4: 10.3797  Sterimol/L: 14.3644 
 
 Surface and Volume Properties
  Accessible surface: 644.588  Positive charged surface: 331.6  Negative charged surface: 312.988  Volume: 365
  Hydrophobic surface: 562.695  Hydrophilic surface: 81.893
 
 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.