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NCID-ZINC01667601

 MMsINC code: MMs02303742
Type: Neutral
Formula: C9H17NO2S2
SMILES:   S(CCCCCC(O)=O)C(=S)N(C)C
InChI:   InChI=1/C9H17NO2S2/c1-10(2)9(13)14-7-5-3-4-6-8(11)12/h3-7H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.372 g/mol  logS: -2.65993  SlogP: 2.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199226  Sterimol/B1: 2.51274  Sterimol/B2: 2.51309  Sterimol/B3: 3.44101
  Sterimol/B4: 4.44039  Sterimol/L: 17.003 
 
 Surface and Volume Properties
  Accessible surface: 476.478  Positive charged surface: 339.267  Negative charged surface: 137.211  Volume: 227.875
  Hydrophobic surface: 297.884  Hydrophilic surface: 178.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02303743
NCID-ZINC01667601