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ASINEX-ZINC01368101

 MMsINC code: MMs00249803
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)NCCc1ccccc1)NC2=O)C
InChI:   InChI=1/C21H23N3O2S2/c1-13-7-8-15-16(11-13)28-20-18(15)19(26)23-21(24-20)27-12-17(25)22-10-9-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,22,25)(H,23,24,26)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=35.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -6.81027  SlogP: 3.69581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018116  Sterimol/B1: 2.41387  Sterimol/B2: 3.51447  Sterimol/B3: 3.73453
  Sterimol/B4: 6.97513  Sterimol/L: 23.6718 
 
 Surface and Volume Properties
  Accessible surface: 704.689  Positive charged surface: 440.152  Negative charged surface: 264.537  Volume: 383.125
  Hydrophobic surface: 522.02  Hydrophilic surface: 182.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.