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ASINEX-ZINC00815674

 MMsINC code: MMs00178585
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   s1c2cc(NC(=O)CC)ccc2nc1SCC(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C20H19N3O3S2/c1-3-18(25)21-15-7-8-16-17(10-15)28-20(23-16)27-11-19(26)22-14-6-4-5-13(9-14)12(2)24/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=88.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -6.41305  SlogP: 4.5782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110712  Sterimol/B1: 2.50951  Sterimol/B2: 3.04455  Sterimol/B3: 3.7172
  Sterimol/B4: 5.58902  Sterimol/L: 23.6983 
 
 Surface and Volume Properties
  Accessible surface: 706.908  Positive charged surface: 400.241  Negative charged surface: 306.668  Volume: 373.875
  Hydrophobic surface: 498.944  Hydrophilic surface: 207.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.