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OTAVA-ZINC05374858

 MMsINC code: MMs02594855
Type: Ionized
Formula: C17H17N2O4S3-
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(CCSC)C(=O)[O-])C1=S
InChI:   InChI=1/C17H18N2O4S3/c1-25-8-7-12(16(22)23)18-14(20)10-19-15(21)13(26-17(19)24)9-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,18,20)(H,22,23)/p-1/b13-9-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.531 g/mol  logS: -5.86046  SlogP: 0.8756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522378  Sterimol/B1: 2.51937  Sterimol/B2: 3.20088  Sterimol/B3: 4.59418
  Sterimol/B4: 10.2481  Sterimol/L: 18.3236 
 
 Surface and Volume Properties
  Accessible surface: 663.269  Positive charged surface: 311.195  Negative charged surface: 352.074  Volume: 359.5
  Hydrophobic surface: 374.575  Hydrophilic surface: 288.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02594854
OTAVA-ZINC05374858