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ASINEX-ZINC00196410

 MMsINC code: MMs00090183
Type: Tautomer
Formula: C18H18N4S
SMILES:   S(Cc1[nH]c2c(n1)cccc2)c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C18H18N4S/c1-2-11-22-16-10-6-5-9-15(16)21-18(22)23-12-17-19-13-7-3-4-8-14(13)20-17/h3-10H,2,11-12H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -5.87013  SlogP: 5.1477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478995  Sterimol/B1: 2.08288  Sterimol/B2: 3.64787  Sterimol/B3: 4.1117
  Sterimol/B4: 9.40507  Sterimol/L: 17.7487 
 
 Surface and Volume Properties
  Accessible surface: 595.777  Positive charged surface: 361.813  Negative charged surface: 233.964  Volume: 313.75
  Hydrophobic surface: 476.398  Hydrophilic surface: 119.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00090182
ASINEX-ZINC00196410