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IBS-ZINC04311635

 MMsINC code: MMs01883990
Type: Ionized
Formula: C18H18NO4S3-
SMILES:   S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N(C(CCSC)C(=O)[O-])C1=S
InChI:   InChI=1/C18H19NO4S3/c1-3-9-23-13-6-4-12(5-7-13)11-15-16(20)19(18(24)26-15)14(17(21)22)8-10-25-2/h3-7,11,14H,1,8-10H2,2H3,(H,21,22)/p-1/b15-11-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.543 g/mol  logS: -6.2345  SlogP: 2.3242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331948  Sterimol/B1: 2.27935  Sterimol/B2: 4.01065  Sterimol/B3: 4.74763
  Sterimol/B4: 9.18522  Sterimol/L: 19.9737 
 
 Surface and Volume Properties
  Accessible surface: 681.757  Positive charged surface: 317.947  Negative charged surface: 363.81  Volume: 366.625
  Hydrophobic surface: 382.971  Hydrophilic surface: 298.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01883989
IBS-ZINC04311635