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PUBCHEM-ZINC06393229

 MMsINC code: MMs03704182
Type: Tautomer
Formula: C21H19N3O4S
SMILES:   s1c(/C(/O)=C\2/C(N(Cc3cccnc3)C(=O)C/2=O)c2oc(cc2)C)c(nc1C)C
InChI:   InChI=1/C21H19N3O4S/c1-11-6-7-15(28-11)17-16(18(25)20-12(2)23-13(3)29-20)19(26)21(27)24(17)10-14-5-4-8-22-9-14/h4-9,17,25H,10H2,1-3H3/b18-16-/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=87.7766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.466 g/mol  logS: -3.76555  SlogP: 4.04016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241294  Sterimol/B1: 2.42108  Sterimol/B2: 2.9146  Sterimol/B3: 5.83982
  Sterimol/B4: 8.50854  Sterimol/L: 14.9513 
 
 Surface and Volume Properties
  Accessible surface: 587.783  Positive charged surface: 348.64  Negative charged surface: 239.144  Volume: 368.25
  Hydrophobic surface: 443.16  Hydrophilic surface: 144.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03704180
PUBCHEM-ZINC06393229