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CHEMSTAR-ZINC04556440

 MMsINC code: MMs01119612
Type: Ionized
Formula: C18H22N3O2S+
SMILES:   s1c2c(c3c1NC(N=C3O)c1cc(ccc1O)C)CC[NH+](C2)CC
InChI:   InChI=1/C18H21N3O2S/c1-3-21-7-6-11-14(9-21)24-18-15(11)17(23)19-16(20-18)12-8-10(2)4-5-13(12)22/h4-5,8,16,20,22H,3,6-7,9H2,1-2H3,(H,19,23)/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=15.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -3.63102  SlogP: 2.51379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105326  Sterimol/B1: 2.15855  Sterimol/B2: 4.33377  Sterimol/B3: 5.08254
  Sterimol/B4: 6.65479  Sterimol/L: 17.0149 
 
 Surface and Volume Properties
  Accessible surface: 592.564  Positive charged surface: 406.03  Negative charged surface: 186.534  Volume: 327.125
  Hydrophobic surface: 435.806  Hydrophilic surface: 156.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01119611
CHEMSTAR-ZINC04556440