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CHEMBLOCK-ZINC00053588

 MMsINC code: MMs00490355
Type: Neutral
Formula: C13H13N4S+
SMILES:   S(CCc1ccccc1)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C13H12N4S/c1-2-4-10(5-3-1)6-7-18-13-11-12(15-8-14-11)16-9-17-13/h1-5,8-9H,6-7H2,(H,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=25.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.341 g/mol  logS: -4.60958  SlogP: 2.10677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547677  Sterimol/B1: 3.62994  Sterimol/B2: 3.67062  Sterimol/B3: 4.18957
  Sterimol/B4: 4.26455  Sterimol/L: 15.9668 
 
 Surface and Volume Properties
  Accessible surface: 496.351  Positive charged surface: 344.847  Negative charged surface: 151.504  Volume: 246.5
  Hydrophobic surface: 292.205  Hydrophilic surface: 204.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00490356
CHEMBLOCK-ZINC00053588