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CHEMSTAR-ZINC04556153

 MMsINC code: MMs01119253
Type: Ionized
Formula: C18H22N3O2S+
SMILES:   s1c2c(c3c1NC(N=C3O)c1cccc(C)c1O)CC[NH+](C2)CC
InChI:   InChI=1/C18H21N3O2S/c1-3-21-8-7-11-13(9-21)24-18-14(11)17(23)19-16(20-18)12-6-4-5-10(2)15(12)22/h4-6,16,20,22H,3,7-9H2,1-2H3,(H,19,23)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=16.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -3.31757  SlogP: 2.51379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658846  Sterimol/B1: 3.32431  Sterimol/B2: 3.87114  Sterimol/B3: 4.15144
  Sterimol/B4: 5.28702  Sterimol/L: 17.7627 
 
 Surface and Volume Properties
  Accessible surface: 578.84  Positive charged surface: 394.59  Negative charged surface: 184.25  Volume: 326.125
  Hydrophobic surface: 444.435  Hydrophilic surface: 134.405
 
 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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MMs01119252
CHEMSTAR-ZINC04556153