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ASINEX-ZINC00924824

 MMsINC code: MMs00223004
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1ccnc1NC(=O)CSc1ncc(n1CC1OCCC1)-c1ccccc1
InChI:   InChI=1/C19H20N4O2S2/c24-17(22-18-20-8-10-26-18)13-27-19-21-11-16(14-5-2-1-3-6-14)23(19)12-15-7-4-9-25-15/h1-3,5-6,8,10-11,15H,4,7,9,12-13H2,(H,20,22,24)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -6.06425  SlogP: 4.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425258  Sterimol/B1: 3.19594  Sterimol/B2: 3.23167  Sterimol/B3: 4.2345
  Sterimol/B4: 7.84175  Sterimol/L: 20.0069 
 
 Surface and Volume Properties
  Accessible surface: 656.094  Positive charged surface: 436.744  Negative charged surface: 219.35  Volume: 365.25
  Hydrophobic surface: 533.214  Hydrophilic surface: 122.88
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.