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ASINEX-ZINC05001706

 MMsINC code: MMs00430990
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)CNC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C20H22N4OS/c1-3-15-9-11-17(12-10-15)19(25)21-13-18-22-23-20(24(18)2)26-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -6.00342  SlogP: 4.49177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280115  Sterimol/B1: 2.68518  Sterimol/B2: 2.88838  Sterimol/B3: 4.43759
  Sterimol/B4: 7.35722  Sterimol/L: 20.9938 
 
 Surface and Volume Properties
  Accessible surface: 678.891  Positive charged surface: 410.803  Negative charged surface: 268.088  Volume: 361.375
  Hydrophobic surface: 530.79  Hydrophilic surface: 148.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.