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NCID-ZINC01666691

 MMsINC code: MMs02302836
Type: Neutral
Formula: C11H15N4S2+
SMILES:   S(CCCSC(N)=N)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C11H14N4S2/c12-10(13)16-6-3-7-17-11-14-8-4-1-2-5-9(8)15-11/h1-2,4-5H,3,6-7H2,(H3,12,13)(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-25.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.401 g/mol  logS: -5.13226  SlogP: 2.09087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580853  Sterimol/B1: 1.37209  Sterimol/B2: 2.60163  Sterimol/B3: 4.67408
  Sterimol/B4: 6.82636  Sterimol/L: 16.7971 
 
 Surface and Volume Properties
  Accessible surface: 513.315  Positive charged surface: 329.63  Negative charged surface: 183.685  Volume: 245.75
  Hydrophobic surface: 251.794  Hydrophilic surface: 261.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02302837
NCID-ZINC01666691