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FDA-ZINC03830692

 MMsINC code: MMs01726619
Type: Ionized
Formula: C19H16Cl2N3O5S-
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)[O-
]
InChI:   InChI=1/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/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)=75.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.325 g/mol  logS: -6.50209  SlogP: 1.86742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142018  Sterimol/B1: 2.32865  Sterimol/B2: 4.28465  Sterimol/B3: 5.20215
  Sterimol/B4: 7.61331  Sterimol/L: 15.3169 
 
 Surface and Volume Properties
  Accessible surface: 609.734  Positive charged surface: 232.658  Negative charged surface: 362.563  Volume: 382.5
  Hydrophobic surface: 395.172  Hydrophilic surface: 214.562
 
 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:


MMs01726618
FDA-ZINC03830692