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FDA-ZINC03830593

 MMsINC code: MMs01726493
Type: Ionized
Formula: C19H17ClN3O5S-
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)[O-]
InChI:   InChI=1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.88 g/mol  logS: -5.7678  SlogP: 1.21402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212311  Sterimol/B1: 1.969  Sterimol/B2: 3.90283  Sterimol/B3: 5.1342
  Sterimol/B4: 10.0769  Sterimol/L: 12.727 
 
 Surface and Volume Properties
  Accessible surface: 593.758  Positive charged surface: 255.185  Negative charged surface: 301.167  Volume: 369.75
  Hydrophobic surface: 393.13  Hydrophilic surface: 200.628
 
 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:


MMs01726492
FDA-ZINC03830593