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ASINEX-ZINC04938026

 MMsINC code: MMs00406146
Type: Neutral
Formula: C17H24N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)c1cc(ccc1C)C)C
InChI:   InChI=1/C17H24N4O3S/c1-14-5-6-15(2)16(11-14)21(25(3,23)24)12-17(22)19-7-4-9-20-10-8-18-13-20/h5-6,8,10-11,13H,4,7,9,12H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=62.0651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.47 g/mol  logS: -2.59974  SlogP: 1.73884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919769  Sterimol/B1: 2.34211  Sterimol/B2: 3.08416  Sterimol/B3: 5.34698
  Sterimol/B4: 8.98817  Sterimol/L: 16.513 
 
 Surface and Volume Properties
  Accessible surface: 636.027  Positive charged surface: 429.624  Negative charged surface: 206.403  Volume: 345.125
  Hydrophobic surface: 507.882  Hydrophilic surface: 128.145
 
 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.