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PUBCHEM-ZINC06184930

 MMsINC code: MMs03585915
Type: Neutral
Formula: C18H19NO3S3
SMILES:   S1\C(=C\C(=C\c2ccccc2)\C)\C(=O)N(C(CCSC)C(O)=O)C1=S
InChI:   InChI=1/C18H19NO3S3/c1-12(10-13-6-4-3-5-7-13)11-15-16(20)19(18(23)25-15)14(17(21)22)8-9-24-2/h3-7,10-11,14H,8-9H2,1-2H3,(H,21,22)/b12-10-,15-11+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.552 g/mol  logS: -6.57711  SlogP: 4.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749487  Sterimol/B1: 2.44762  Sterimol/B2: 3.06097  Sterimol/B3: 5.15808
  Sterimol/B4: 8.82242  Sterimol/L: 16.7037 
 
 Surface and Volume Properties
  Accessible surface: 624.871  Positive charged surface: 302.402  Negative charged surface: 322.469  Volume: 351.625
  Hydrophobic surface: 403.186  Hydrophilic surface: 221.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03585916
PUBCHEM-ZINC06184930