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IBS-ZINC00503920

 MMsINC code: MMs01742186
Type: Neutral
Formula: C14H12N3S3+
SMILES:   s1c2c(nc1SCc1[nH+]c3SC=C(n3c1)C)cccc2
InChI:   InChI=1/C14H11N3S3/c1-9-7-18-13-15-10(6-17(9)13)8-19-14-16-11-4-2-3-5-12(11)20-14/h2-7H,8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.469 g/mol  logS: -5.60954  SlogP: 4.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421823  Sterimol/B1: 2.28219  Sterimol/B2: 3.52509  Sterimol/B3: 4.09123
  Sterimol/B4: 5.99276  Sterimol/L: 17.8907 
 
 Surface and Volume Properties
  Accessible surface: 544.066  Positive charged surface: 289.955  Negative charged surface: 254.111  Volume: 280.25
  Hydrophobic surface: 425.513  Hydrophilic surface: 118.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01742187
IBS-ZINC00503920