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NCID-ZINC01862260

 MMsINC code: MMs02374119
Type: Neutral
Formula: C11H17N3O2S3
SMILES:   S(=O)(=O)(N)c1ccc(NSC(=S)N(CC)CC)cc1
InChI:   InChI=1/C11H17N3O2S3/c1-3-14(4-2)11(17)18-13-9-5-7-10(8-6-9)19(12,15)16/h5-8,13H,3-4H2,1-2H3,(H2,12,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.474 g/mol  logS: -4.57904  SlogP: 2.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612286  Sterimol/B1: 2.51348  Sterimol/B2: 2.88331  Sterimol/B3: 4.05818
  Sterimol/B4: 6.81713  Sterimol/L: 16.5642 
 
 Surface and Volume Properties
  Accessible surface: 534.443  Positive charged surface: 288.526  Negative charged surface: 245.917  Volume: 273.5
  Hydrophobic surface: 301.119  Hydrophilic surface: 233.324
 
 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


MMs02374120
NCID-ZINC01862260