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ASINEX-ZINC04510622

 MMsINC code: MMs00345618
Type: Neutral
Formula: C11H16N4O3S
SMILES:   S(=O)(=O)(NCCN(C)C)c1cc2NC(=O)Nc2cc1
InChI:   InChI=1/C11H16N4O3S/c1-15(2)6-5-12-19(17,18)8-3-4-9-10(7-8)14-11(16)13-9/h3-4,7,12H,5-6H2,1-2H3,(H2,13,14,16)

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Potential Energy
Epot(MMFF94)=22.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.34 g/mol  logS: -1.34242  SlogP: 0.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942034  Sterimol/B1: 3.53995  Sterimol/B2: 3.96182  Sterimol/B3: 4.12591
  Sterimol/B4: 6.45336  Sterimol/L: 13.9557 
 
 Surface and Volume Properties
  Accessible surface: 495.219  Positive charged surface: 343.528  Negative charged surface: 151.691  Volume: 248.125
  Hydrophobic surface: 289.938  Hydrophilic surface: 205.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00345619
ASINEX-ZINC04510622