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CHEMDIV-ZINC02941236

 MMsINC code: MMs00895569
Type: Ionized
Formula: C18H27N4O2S+
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C18H26N4O2S/c1-21(2)11-8-19-16(23)13-6-7-15-14(12-13)20-17(24)18(25-15)22-9-4-3-5-10-22/h6-7,12,18H,3-5,8-11H2,1-2H3,(H,19,23)(H,20,24)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.506 g/mol  logS: -3.30961  SlogP: 0.4171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568312  Sterimol/B1: 2.42922  Sterimol/B2: 3.75163  Sterimol/B3: 5.2913
  Sterimol/B4: 5.86603  Sterimol/L: 19.4186 
 
 Surface and Volume Properties
  Accessible surface: 641.708  Positive charged surface: 489.827  Negative charged surface: 151.881  Volume: 355.125
  Hydrophobic surface: 442.403  Hydrophilic surface: 199.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00895568
CHEMDIV-ZINC02941236