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ASINEX-ZINC05019035

 MMsINC code: MMs00437539
Type: Neutral
Formula: C19H18N2OS
SMILES:   s1c2c\3c(NC(=O)/C/3=C\C=3C4CC(CC=3)C4(C)C)ccc2nc1
InChI:   InChI=1/C19H18N2OS/c1-19(2)11-4-3-10(13(19)8-11)7-12-16-14(21-18(12)22)5-6-15-17(16)23-9-20-15/h3,5-7,9,11,13H,4,8H2,1-2H3,(H,21,22)/b12-7-/t11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=103.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -6.43894  SlogP: 4.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762466  Sterimol/B1: 2.45206  Sterimol/B2: 4.2946  Sterimol/B3: 4.85259
  Sterimol/B4: 6.12039  Sterimol/L: 15.0683 
 
 Surface and Volume Properties
  Accessible surface: 525.251  Positive charged surface: 292.923  Negative charged surface: 163.321  Volume: 305.625
  Hydrophobic surface: 375.228  Hydrophilic surface: 150.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.