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IBS-ZINC02094988

 MMsINC code: MMs01783320
Type: Ionized
Formula: C19H18N3O5S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -5.03351  SlogP: 0.56062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730329  Sterimol/B1: 2.41088  Sterimol/B2: 3.93777  Sterimol/B3: 4.93107
  Sterimol/B4: 8.4912  Sterimol/L: 17.0078 
 
 Surface and Volume Properties
  Accessible surface: 624.05  Positive charged surface: 278.222  Negative charged surface: 325.598  Volume: 352.5
  Hydrophobic surface: 390.645  Hydrophilic surface: 233.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01783319
IBS-ZINC02094988