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ASINEX-ZINC04968669

 MMsINC code: MMs00417734
Type: Neutral
Formula: C16H22N4O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C(N1CCN(CC1)C)C
InChI:   InChI=1/C16H22N4O3S2/c1-11(20-8-6-19(2)7-9-20)15(21)18-16-17-13-5-4-12(25(3,22)23)10-14(13)24-16/h4-5,10-11H,6-9H2,1-3H3,(H,17,18,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.509 g/mol  logS: -3.28634  SlogP: 1.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034854  Sterimol/B1: 2.26987  Sterimol/B2: 2.35517  Sterimol/B3: 4.52073
  Sterimol/B4: 6.50954  Sterimol/L: 19.7138 
 
 Surface and Volume Properties
  Accessible surface: 624.138  Positive charged surface: 408.41  Negative charged surface: 215.729  Volume: 337.125
  Hydrophobic surface: 471.696  Hydrophilic surface: 152.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00417735
ASINEX-ZINC04968669