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NCID-ZINC01683545

 MMsINC code: MMs02317163
Type: Neutral
Formula: C15H20N4O2S2
SMILES:   s1cc(nc1NS(=O)(=O)c1ccc(N)cc1)CN1CCCCC1
InChI:   InChI=1/C15H20N4O2S2/c16-12-4-6-14(7-5-12)23(20,21)18-15-17-13(11-22-15)10-19-8-2-1-3-9-19/h4-7,11H,1-3,8-10,16H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=39.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.483 g/mol  logS: -3.01749  SlogP: 2.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707524  Sterimol/B1: 3.04826  Sterimol/B2: 4.34733  Sterimol/B3: 4.79964
  Sterimol/B4: 5.19128  Sterimol/L: 16.9389 
 
 Surface and Volume Properties
  Accessible surface: 575.4  Positive charged surface: 375.66  Negative charged surface: 199.74  Volume: 308.625
  Hydrophobic surface: 394.667  Hydrophilic surface: 180.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02317164
NCID-ZINC01683545