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NCID-ZINC01717220

 MMsINC code: MMs02342713
Type: Ionized
Formula: C6H10NO2S2-
SMILES:   S(CCC(=O)[O-])C(=S)NCC
InChI:   InChI=1/C6H11NO2S2/c1-2-7-6(10)11-4-3-5(8)9/h2-4H2,1H3,(H,7,10)(H,8,9)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.75501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.283 g/mol  logS: -2.51133  SlogP: -0.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733029  Sterimol/B1: 2.28631  Sterimol/B2: 3.18155  Sterimol/B3: 3.47193
  Sterimol/B4: 6.39428  Sterimol/L: 12.6945 
 
 Surface and Volume Properties
  Accessible surface: 391.698  Positive charged surface: 198.505  Negative charged surface: 193.193  Volume: 170.125
  Hydrophobic surface: 159.396  Hydrophilic surface: 232.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs02342712
NCID-ZINC01717220