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PUBCHEM-ZINC02897443

 MMsINC code: MMs02955918
Type: Neutral
Formula: C23H19IN2O4S
SMILES:   Ic1ccc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(O)cc2)C\
1=O
InChI:   InChI=1/C23H19IN2O4S/c1-3-30-22(29)19-13(2)25-23-26(20(19)15-6-10-17(27)11-7-15)21(28)18(31-23)12-14-4-8-16(24)9-5-14/h4-12,20,27H,3H2,1-2H3/b18-12-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.385 g/mol  logS: -6.94945  SlogP: 4.9566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805567  Sterimol/B1: 2.47002  Sterimol/B2: 5.19872  Sterimol/B3: 5.69042
  Sterimol/B4: 6.70992  Sterimol/L: 20.4438 
 
 Surface and Volume Properties
  Accessible surface: 700.788  Positive charged surface: 357.513  Negative charged surface: 343.275  Volume: 415.125
  Hydrophobic surface: 533.658  Hydrophilic surface: 167.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.