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ASINEX-ZINC00141970

 MMsINC code: MMs00081778
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1cc(cc1)C1c2c(OC(N)=C1C#N)cc(N(CC)CC)cc2
InChI:   InChI=1/C18H19N3OS/c1-3-21(4-2)13-5-6-14-16(9-13)22-18(20)15(10-19)17(14)12-7-8-23-11-12/h5-9,11,17H,3-4,20H2,1-2H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.52303  SlogP: 3.81248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859749  Sterimol/B1: 3.04241  Sterimol/B2: 3.82176  Sterimol/B3: 4.01914
  Sterimol/B4: 7.72691  Sterimol/L: 13.7913 
 
 Surface and Volume Properties
  Accessible surface: 562.337  Positive charged surface: 324.542  Negative charged surface: 237.795  Volume: 318
  Hydrophobic surface: 385.074  Hydrophilic surface: 177.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.