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ASINEX-ZINC04938180

 MMsINC code: MMs00406200
Type: Neutral
Formula: C16H22N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)c1cc(ccc1)C)C
InChI:   InChI=1/C16H22N4O3S/c1-14-5-3-6-15(11-14)20(24(2,22)23)12-16(21)18-7-4-9-19-10-8-17-13-19/h3,5-6,8,10-11,13H,4,7,9,12H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=52.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.443 g/mol  logS: -2.43927  SlogP: 1.43042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07938  Sterimol/B1: 2.26009  Sterimol/B2: 2.3437  Sterimol/B3: 5.94445
  Sterimol/B4: 8.40611  Sterimol/L: 17.3012 
 
 Surface and Volume Properties
  Accessible surface: 626.081  Positive charged surface: 423.892  Negative charged surface: 202.189  Volume: 329.125
  Hydrophobic surface: 496.228  Hydrophilic surface: 129.853
 
 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.