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CHEMSTAR-ZINC04555603

 MMsINC code: MMs01119173
Type: Ionized
Formula: C17H20N3O2S+
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(O)cc1)CC[NH+](C2)CC
InChI:   InChI=1/C17H19N3O2S/c1-2-20-8-7-12-13(9-20)23-17-14(12)16(22)18-15(19-17)10-3-5-11(21)6-4-10/h3-6,15,19,21H,2,7-9H2,1H3,(H,18,22)/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=14.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -3.1571  SlogP: 2.20537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666578  Sterimol/B1: 2.89592  Sterimol/B2: 3.66945  Sterimol/B3: 4.26596
  Sterimol/B4: 5.97642  Sterimol/L: 18.1999 
 
 Surface and Volume Properties
  Accessible surface: 569.042  Positive charged surface: 384.427  Negative charged surface: 184.615  Volume: 310.875
  Hydrophobic surface: 396.585  Hydrophilic surface: 172.457
 
 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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MMs01119172
CHEMSTAR-ZINC04555603