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CHEMBLOCK-ZINC04577213

 MMsINC code: MMs00558582
Type: Ionized
Formula: C19H17N2O4S2-
SMILES:   S1CC(NC1c1cc(CSc2oc3c(n2)cccc3)c(OC)cc1)C(=O)[O-]
InChI:   InChI=1/C19H18N2O4S2/c1-24-15-7-6-11(17-20-14(10-26-17)18(22)23)8-12(15)9-27-19-21-13-4-2-3-5-16(13)25-19/h2-8,14,17,20H,9-10H2,1H3,(H,22,23)/p-1/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -6.47455  SlogP: 2.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480242  Sterimol/B1: 2.00797  Sterimol/B2: 3.85845  Sterimol/B3: 4.40763
  Sterimol/B4: 8.31168  Sterimol/L: 20.4839 
 
 Surface and Volume Properties
  Accessible surface: 668.379  Positive charged surface: 384.746  Negative charged surface: 283.633  Volume: 352.875
  Hydrophobic surface: 438.833  Hydrophilic surface: 229.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00558581
CHEMBLOCK-ZINC04577213