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PUBCHEM-ZINC02927703

 MMsINC code: MMs02960947
Type: Ionized
Formula: C16H23N4O3S+
SMILES:   s1c2N=CN(CC(=O)NCCC[NH+]3CCOCC3)C(=O)c2cc1C
InChI:   InChI=1/C16H22N4O3S/c1-12-9-13-15(24-12)18-11-20(16(13)22)10-14(21)17-3-2-4-19-5-7-23-8-6-19/h9,11H,2-8,10H2,1H3,(H,17,21)/p+1

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Potential Energy
Epot(MMFF94)=38.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.451 g/mol  logS: -2.79946  SlogP: -0.40648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317733  Sterimol/B1: 2.28947  Sterimol/B2: 3.24619  Sterimol/B3: 3.24844
  Sterimol/B4: 7.16381  Sterimol/L: 19.2226 
 
 Surface and Volume Properties
  Accessible surface: 616.051  Positive charged surface: 444.337  Negative charged surface: 171.713  Volume: 329.875
  Hydrophobic surface: 468.87  Hydrophilic surface: 147.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02960946
PUBCHEM-ZINC02927703