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CHEMDIV-ZINC02959453

 MMsINC code: MMs00898528
Type: Ionized
Formula: C16H23N4O3S2+
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCC[NH+](C)C)CS(=O)(=O)C2
InChI:   InChI=1/C16H22N4O3S2/c1-20(2)8-7-17-15(21)11-3-5-12(6-4-11)18-16-19-13-9-25(22,23)10-14(13)24-16/h3-6,13-14H,7-10H2,1-2H3,(H,17,21)(H,18,19)/p+1/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=55.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.517 g/mol  logS: -3.15806  SlogP: -0.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033858  Sterimol/B1: 2.38378  Sterimol/B2: 3.21383  Sterimol/B3: 5.08594
  Sterimol/B4: 5.27328  Sterimol/L: 20.9805 
 
 Surface and Volume Properties
  Accessible surface: 646.689  Positive charged surface: 433.135  Negative charged surface: 213.554  Volume: 345.5
  Hydrophobic surface: 399.212  Hydrophilic surface: 247.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00898527
CHEMDIV-ZINC02959453