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NCID-ZINC01684362

 MMsINC code: MMs02317811
Type: Neutral
Formula: C7H13N2S+
SMILES:   S(CCCC)c1[nH+]cc[nH]1
InChI:   InChI=1/C7H12N2S/c1-2-3-6-10-7-8-4-5-9-7/h4-5H,2-3,6H2,1H3,(H,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.18287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.261 g/mol  logS: -2.63205  SlogP: 1.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582709  Sterimol/B1: 2.57527  Sterimol/B2: 3.33795  Sterimol/B3: 3.34001
  Sterimol/B4: 3.85282  Sterimol/L: 12.6267 
 
 Surface and Volume Properties
  Accessible surface: 381.216  Positive charged surface: 312.133  Negative charged surface: 69.0831  Volume: 160.75
  Hydrophobic surface: 208.829  Hydrophilic surface: 172.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02317812
NCID-ZINC01684362