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NCID-ZINC01659605

 MMsINC code: MMs02297199
Type: Neutral
Formula: C13H18N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)NNC=2CCCCC=2)cc1
InChI:   InChI=1/C13H18N4O3S/c14-21(19,20)12-8-6-10(7-9-12)15-13(18)17-16-11-4-2-1-3-5-11/h4,6-9,16H,1-3,5H2,(H2,14,19,20)(H2,15,17,18)

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Potential Energy
Epot(MMFF94)=38.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.378 g/mol  logS: -2.55313  SlogP: 1.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263306  Sterimol/B1: 2.82826  Sterimol/B2: 2.87996  Sterimol/B3: 3.44258
  Sterimol/B4: 4.73478  Sterimol/L: 18.1369 
 
 Surface and Volume Properties
  Accessible surface: 544.546  Positive charged surface: 323.905  Negative charged surface: 220.642  Volume: 273.125
  Hydrophobic surface: 323.803  Hydrophilic surface: 220.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02297200
NCID-ZINC01659605