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PUBCHEM-ZINC02951393

 MMsINC code: MMs02965537
Type: Neutral
Formula: C18H18N2O5S3
SMILES:   S1\C(=C\c2ccc(OCC)cc2)\C(=O)N(CC(=O)N2CSCC2C(O)=O)C1=S
InChI:   InChI=1/C18H18N2O5S3/c1-2-25-12-5-3-11(4-6-12)7-14-16(22)19(18(26)28-14)8-15(21)20-10-27-9-13(20)17(23)24/h3-7,13H,2,8-10H2,1H3,(H,23,24)/b14-7+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.549 g/mol  logS: -5.52418  SlogP: 2.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828927  Sterimol/B1: 2.51879  Sterimol/B2: 3.76069  Sterimol/B3: 4.4636
  Sterimol/B4: 9.14313  Sterimol/L: 17.1084 
 
 Surface and Volume Properties
  Accessible surface: 670.798  Positive charged surface: 364.062  Negative charged surface: 306.735  Volume: 371
  Hydrophobic surface: 364.666  Hydrophilic surface: 306.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02965538
PUBCHEM-ZINC02951393