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CHEMBRIDGE-ZINC00377798

 MMsINC code: MMs00611420
Type: Neutral
Formula: C17H15N4S+
SMILES:   s1c2nc3CCCc3cc2c(N)c1-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C17H14N4S/c18-14-10-8-9-4-3-7-11(9)21-17(10)22-15(14)16-19-12-5-1-2-6-13(12)20-16/h1-2,5-6,8H,3-4,7,18H2,(H,19,20)/p+1

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Potential Energy
Epot(MMFF94)=45.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -5.73591  SlogP: 3.32954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200722  Sterimol/B1: 2.7031  Sterimol/B2: 3.13407  Sterimol/B3: 3.18576
  Sterimol/B4: 4.83178  Sterimol/L: 17.6687 
 
 Surface and Volume Properties
  Accessible surface: 527.144  Positive charged surface: 337.532  Negative charged surface: 185.006  Volume: 286.25
  Hydrophobic surface: 401.523  Hydrophilic surface: 125.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00611421
CHEMBRIDGE-ZINC00377798