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CHEMSTAR-ZINC04553989

 MMsINC code: MMs01117668
Type: Ionized
Formula: C18H22N3O2S+
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccccc1O)CC[NH+](C2)C(C)C
InChI:   InChI=1/C18H21N3O2S/c1-10(2)21-8-7-12-14(9-21)24-18-15(12)17(23)19-16(20-18)11-5-3-4-6-13(11)22/h3-6,10,16,20,22H,7-9H2,1-2H3,(H,19,23)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=17.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -3.48431  SlogP: 2.59387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770765  Sterimol/B1: 2.88863  Sterimol/B2: 3.98731  Sterimol/B3: 4.7926
  Sterimol/B4: 5.50276  Sterimol/L: 16.9408 
 
 Surface and Volume Properties
  Accessible surface: 569.981  Positive charged surface: 369.314  Negative charged surface: 200.667  Volume: 324.75
  Hydrophobic surface: 423.702  Hydrophilic surface: 146.279
 
 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:


MMs01117667
CHEMSTAR-ZINC04553989