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FDA-ZINC03830845

 MMsINC code: MMs01726756
Type: Ionized
Formula: C19H16ClFN3O5S-
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)[O-]
InChI:   InChI=1/C19H17ClFN3O5S/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)=72.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.87 g/mol  logS: -6.06278  SlogP: 1.35312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140502  Sterimol/B1: 2.29553  Sterimol/B2: 3.54629  Sterimol/B3: 5.2255
  Sterimol/B4: 7.67613  Sterimol/L: 15.303 
 
 Surface and Volume Properties
  Accessible surface: 595.595  Positive charged surface: 243.436  Negative charged surface: 337.128  Volume: 370.5
  Hydrophobic surface: 382.518  Hydrophilic surface: 213.077
 
 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:


MMs01726755
FDA-ZINC03830845