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ENAMINE-ZINC00439823

 MMsINC code: MMs01230518
Type: Neutral
Formula: C14H11N4S2+
SMILES:   s1c2c(nc1SCc1[nH+]c3n(c1)C=CC=N3)cccc2
InChI:   InChI=1/C14H10N4S2/c1-2-5-12-11(4-1)17-14(20-12)19-9-10-8-18-7-3-6-15-13(18)16-10/h1-8H,9H2/p+1

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Potential Energy
Epot(MMFF94)=7.03633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.402 g/mol  logS: -5.26778  SlogP: 3.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409145  Sterimol/B1: 2.55447  Sterimol/B2: 3.08038  Sterimol/B3: 3.97479
  Sterimol/B4: 5.48064  Sterimol/L: 18.0353 
 
 Surface and Volume Properties
  Accessible surface: 521.259  Positive charged surface: 324.966  Negative charged surface: 196.293  Volume: 267.875
  Hydrophobic surface: 344.676  Hydrophilic surface: 176.583
 
 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


MMs01230519
ENAMINE-ZINC00439823