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NCID-ZINC01652905

 MMsINC code: MMs02292032
Type: Neutral
Formula: C10H14N2S2+2
SMILES:   s1c(ccc1C[NH3+])-c1sc(cc1)C[NH3+]
InChI:   InChI=1/C10H12N2S2/c11-5-7-1-3-9(13-7)10-4-2-8(6-12)14-10/h1-4H,5-6,11-12H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.78597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.368 g/mol  logS: -2.64326  SlogP: 1.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358428  Sterimol/B1: 2.40528  Sterimol/B2: 2.4301  Sterimol/B3: 3.13309
  Sterimol/B4: 5.48556  Sterimol/L: 14.9193 
 
 Surface and Volume Properties
  Accessible surface: 450.887  Positive charged surface: 315.897  Negative charged surface: 134.99  Volume: 213.375
  Hydrophobic surface: 288.903  Hydrophilic surface: 161.984
 
 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


MMs02292033
NCID-ZINC01652905