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ASINEX-ZINC00753705

 MMsINC code: MMs00156851
Type: Tautomer
Formula: C19H21N5S2
SMILES:   s1cc(nc1Nc1ccc(N(CC)CC)cc1)-c1n2C=CSc2nc1C
InChI:   InChI=1/C19H21N5S2/c1-4-23(5-2)15-8-6-14(7-9-15)21-18-22-16(12-26-18)17-13(3)20-19-24(17)10-11-25-19/h6-12H,4-5H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.544 g/mol  logS: -5.44959  SlogP: 5.43872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187211  Sterimol/B1: 2.20197  Sterimol/B2: 3.592  Sterimol/B3: 3.76567
  Sterimol/B4: 6.5864  Sterimol/L: 19.4037 
 
 Surface and Volume Properties
  Accessible surface: 642.45  Positive charged surface: 356.167  Negative charged surface: 286.283  Volume: 362.125
  Hydrophobic surface: 508.968  Hydrophilic surface: 133.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00156850
ASINEX-ZINC00753705