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NCID-ZINC01645215

 MMsINC code: MMs02286169
Type: Neutral
Formula: C35H25N3O3S
SMILES:   S1CC(=O)N(C1c1ccccc1O)c1ccc(cc1)-c1ccc(N2C(=Nc3c(cccc3)C2=O)
c2ccccc2)cc1
InChI:   InChI=1/C35H25N3O3S/c39-31-13-7-5-11-29(31)35-37(32(40)22-42-35)26-18-14-23(15-19-26)24-16-20-27(21-17-24)38-33(25-8-2-1-3-9-25)36-30-12-6-4-10-28(30)34(38)41/h1-21,35,39H,22H2/t35-/m1/s1

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Potential Energy
Epot(MMFF94)=201.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.669 g/mol  logS: -10.6271  SlogP: 7.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510164  Sterimol/B1: 2.36395  Sterimol/B2: 3.84017  Sterimol/B3: 4.62982
  Sterimol/B4: 9.57615  Sterimol/L: 21.9853 
 
 Surface and Volume Properties
  Accessible surface: 842.514  Positive charged surface: 457.467  Negative charged surface: 378.798  Volume: 531.75
  Hydrophobic surface: 689.191  Hydrophilic surface: 153.323
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.