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NCID-ZINC05848084

 MMsINC code: MMs02507169
Type: Ionized
Formula: C16H28ClN6OS2+3
SMILES:   Clc1sc(nc1C(=O)NCCC[NH2+]CCCC[NH3+])-c1nc(sc1)CC[NH3+]
InChI:   InChI=1/C16H25ClN6OS2/c17-14-13(15(24)21-9-3-8-20-7-2-1-5-18)23-16(26-14)11-10-25-12(22-11)4-6-19/h10,20H,1-9,18-19H2,(H,21,24)/p+3

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Potential Energy
Epot(MMFF94)=27.2673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.026 g/mol  logS: -2.67185  SlogP: -0.59023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286764  Sterimol/B1: 2.6176  Sterimol/B2: 3.13779  Sterimol/B3: 6.07539
  Sterimol/B4: 6.67299  Sterimol/L: 24.7422 
 
 Surface and Volume Properties
  Accessible surface: 755.87  Positive charged surface: 551.006  Negative charged surface: 204.864  Volume: 386.5
  Hydrophobic surface: 499.259  Hydrophilic surface: 256.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs02507168
NCID-ZINC05848084