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CHEMBLOCK-ZINC04577206

 MMsINC code: MMs00558577
Type: Neutral
Formula: C19H18N2O4S2
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)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -6.2141  SlogP: 4.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456268  Sterimol/B1: 2.1416  Sterimol/B2: 3.7211  Sterimol/B3: 4.31653
  Sterimol/B4: 8.60406  Sterimol/L: 20.3068 
 
 Surface and Volume Properties
  Accessible surface: 668.15  Positive charged surface: 405.584  Negative charged surface: 262.566  Volume: 355.625
  Hydrophobic surface: 438.733  Hydrophilic surface: 229.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00558578
CHEMBLOCK-ZINC04577206