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NCID-ZINC01579733

 MMsINC code: MMs02237485
Type: Neutral
Formula: C7H12N3S2+
SMILES:   SC(=S)NCCCn1cc[nH+]c1
InChI:   InChI=1/C7H11N3S2/c11-7(12)9-2-1-4-10-5-3-8-6-10/h3,5-6H,1-2,4H2,(H2,9,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.592226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.326 g/mol  logS: -2.51244  SlogP: 0.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739867  Sterimol/B1: 2.41992  Sterimol/B2: 3.1529  Sterimol/B3: 3.41153
  Sterimol/B4: 4.27726  Sterimol/L: 13.8783 
 
 Surface and Volume Properties
  Accessible surface: 421.702  Positive charged surface: 291.482  Negative charged surface: 130.22  Volume: 190.25
  Hydrophobic surface: 169.088  Hydrophilic surface: 252.614
 
 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


MMs02237486
NCID-ZINC01579733