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AURORAFEINCHEMIE-ZINC04084522

 MMsINC code: MMs00467822
Type: Neutral
Formula: C24H19N3O2S
SMILES:   s1cccc1CNC(=O)C1N2C(c3c(cccc3)C2=O)c2[nH]c3c(c2C1)cccc3
InChI:   InChI=1/C24H19N3O2S/c28-23(25-13-14-6-5-11-30-14)20-12-18-15-7-3-4-10-19(15)26-21(18)22-16-8-1-2-9-17(16)24(29)27(20)22/h1-11,20,22,26H,12-13H2,(H,25,28)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -5.68915  SlogP: 4.37757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554248  Sterimol/B1: 2.47662  Sterimol/B2: 2.79124  Sterimol/B3: 4.22478
  Sterimol/B4: 11.3859  Sterimol/L: 17.062 
 
 Surface and Volume Properties
  Accessible surface: 664.389  Positive charged surface: 355.789  Negative charged surface: 303.995  Volume: 380.5
  Hydrophobic surface: 583.137  Hydrophilic surface: 81.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.