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ASINEX-ZINC01375689

 MMsINC code: MMs00250819
Type: Neutral
Formula: C19H22N4OS3
SMILES:   s1ccnc1NC(=O)CSc1nc(nc2sc3CC(CCc3c12)C)C(C)C
InChI:   InChI=1/C19H22N4OS3/c1-10(2)16-22-17(26-9-14(24)21-19-20-6-7-25-19)15-12-5-4-11(3)8-13(12)27-18(15)23-16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,21,24)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.61 g/mol  logS: -7.35299  SlogP: 5.12674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370741  Sterimol/B1: 3.48984  Sterimol/B2: 3.75837  Sterimol/B3: 3.96223
  Sterimol/B4: 9.79852  Sterimol/L: 18.088 
 
 Surface and Volume Properties
  Accessible surface: 670.374  Positive charged surface: 421.475  Negative charged surface: 243.705  Volume: 379.125
  Hydrophobic surface: 482.735  Hydrophilic surface: 187.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.