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AURORAFEINCHEMIE-ZINC04270895

 MMsINC code: MMs00469198
Type: Neutral
Formula: C21H20N4O3S
SMILES:   s1cccc1C(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H20N4O3S/c26-19-17-12-24(21(28)18-6-3-9-29-18)7-8-25(17)20(27)16(23-19)10-13-11-22-15-5-2-1-4-14(13)15/h1-6,9,11,16-17,22H,7-8,10,12H2,(H,23,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -3.88779  SlogP: 1.62347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722538  Sterimol/B1: 2.15798  Sterimol/B2: 3.28753  Sterimol/B3: 5.09734
  Sterimol/B4: 7.83213  Sterimol/L: 15.4618 
 
 Surface and Volume Properties
  Accessible surface: 630.316  Positive charged surface: 365.989  Negative charged surface: 260.312  Volume: 363.75
  Hydrophobic surface: 479.407  Hydrophilic surface: 150.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.