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ASINEX-ZINC01329794

 MMsINC code: MMs00236848
Type: Neutral
Formula: C23H19N3OS
SMILES:   S(C1Cc2c(cccc2)C1=O)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H19N3OS/c1-13-9-18-19(10-14(13)2)26-23(25-18)16-7-8-21(24-12-16)28-20-11-15-5-3-4-6-17(15)22(20)27/h3-10,12,20H,11H2,1-2H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.491 g/mol  logS: -7.79572  SlogP: 5.14141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024793  Sterimol/B1: 2.49502  Sterimol/B2: 3.09575  Sterimol/B3: 3.92196
  Sterimol/B4: 7.26952  Sterimol/L: 20.8289 
 
 Surface and Volume Properties
  Accessible surface: 654.026  Positive charged surface: 382.762  Negative charged surface: 271.265  Volume: 364.25
  Hydrophobic surface: 556.876  Hydrophilic surface: 97.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.