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ASINEX-ZINC04938066

 MMsINC code: MMs00406164
Type: Neutral
Formula: C19H22N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C19H22N4O3S/c1-27(25,26)23(18-9-4-7-16-6-2-3-8-17(16)18)14-19(24)21-10-5-12-22-13-11-20-15-22/h2-4,6-9,11,13,15H,5,10,12,14H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -3.84323  SlogP: 2.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761337  Sterimol/B1: 2.47497  Sterimol/B2: 3.95348  Sterimol/B3: 4.495
  Sterimol/B4: 8.31143  Sterimol/L: 18.9007 
 
 Surface and Volume Properties
  Accessible surface: 647.087  Positive charged surface: 410.18  Negative charged surface: 228.198  Volume: 360.625
  Hydrophobic surface: 516.827  Hydrophilic surface: 130.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.