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NCID-ZINC05119202

 MMsINC code: MMs02442722
Type: Neutral
Formula: C36H31NO4S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(OC(c1ccccc1)c1ccccc1)=
O)C(O)=O
InChI:   InChI=1/C36H31NO4S/c38-34(39)32(37-35(40)41-33(27-16-6-1-7-17-27)28-18-8-2-9-19-28)26-42-36(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-33H,26H2,(H,37,40)(H,38,39)/t32-/m1/s1

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Potential Energy
Epot(MMFF94)=179.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.713 g/mol  logS: -9.66715  SlogP: 8.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18453  Sterimol/B1: 2.92446  Sterimol/B2: 4.31993  Sterimol/B3: 7.30661
  Sterimol/B4: 9.79447  Sterimol/L: 18.447 
 
 Surface and Volume Properties
  Accessible surface: 903.818  Positive charged surface: 495.332  Negative charged surface: 408.485  Volume: 556.125
  Hydrophobic surface: 777.866  Hydrophilic surface: 125.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02442723
NCID-ZINC05119202