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NCID-ZINC01862262

 MMsINC code: MMs02374121
Type: Neutral
Formula: C12H19N3O2S3
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNSC(=S)N(CC)CC
InChI:   InChI=1/C12H19N3O2S3/c1-3-15(4-2)12(18)19-14-9-10-5-7-11(8-6-10)20(13,16)17/h5-8,14H,3-4,9H2,1-2H3,(H2,13,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.501 g/mol  logS: -4.52308  SlogP: 1.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516777  Sterimol/B1: 2.33708  Sterimol/B2: 3.6389  Sterimol/B3: 4.21643
  Sterimol/B4: 6.5971  Sterimol/L: 17.1376 
 
 Surface and Volume Properties
  Accessible surface: 572.443  Positive charged surface: 320.171  Negative charged surface: 252.272  Volume: 297.375
  Hydrophobic surface: 330.29  Hydrophilic surface: 242.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02374122
NCID-ZINC01862262