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NCID-ZINC01608183

 MMsINC code: MMs02259717
Type: Ionized
Formula: C25H19N2O4S-
SMILES:   S1C(CC(=O)[O-])C(=O)N(C12c1c(N(Cc3ccccc3)C2=O)cccc1)c1ccccc1
InChI:   InChI=1/C25H20N2O4S/c28-22(29)15-21-23(30)27(18-11-5-2-6-12-18)25(32-21)19-13-7-8-14-20(19)26(24(25)31)16-17-9-3-1-4-10-17/h1-14,21H,15-16H2,(H,28,29)/p-1/t21-,25+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.503 g/mol  logS: -6.59661  SlogP: 3.2527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24553  Sterimol/B1: 2.96191  Sterimol/B2: 6.30107  Sterimol/B3: 7.2252
  Sterimol/B4: 7.67162  Sterimol/L: 15.127 
 
 Surface and Volume Properties
  Accessible surface: 675.025  Positive charged surface: 322.98  Negative charged surface: 352.045  Volume: 406.625
  Hydrophobic surface: 509.968  Hydrophilic surface: 165.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02259716
NCID-ZINC01608183