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ASINEX-ZINC04488374

 MMsINC code: MMs00342036
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(OC)ccc3OC)c2cc1C
InChI:   InChI=1/C17H17N3O3S2/c1-10-6-12-16(18-9-19-17(12)25-10)24-8-15(21)20-13-7-11(22-2)4-5-14(13)23-3/h4-7,9H,8H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -6.29591  SlogP: 3.74772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204744  Sterimol/B1: 2.58367  Sterimol/B2: 3.63364  Sterimol/B3: 3.66023
  Sterimol/B4: 8.06563  Sterimol/L: 17.7353 
 
 Surface and Volume Properties
  Accessible surface: 631.855  Positive charged surface: 421.992  Negative charged surface: 203.997  Volume: 336.625
  Hydrophobic surface: 476.964  Hydrophilic surface: 154.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.