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MMsINC code: MMs00683574

Type: Ionized
Formula: C₁₉H₁₂ClN₂O₄S₂-

SMILES:

Clc1ccccc1\C=C\1/SC(=S)N(CC(=O)Nc2ccccc2C(=O)[O-])C/1=O

InChI:

InChI=1/C19H13ClN2O4S2/c20-13-7-3-1-5-11(13)9-15-17(24)22(19(27)28-15)10-16(23)21-14-8-4-2-6-12(14)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7521 kcal/mol

Physical Properties
Molecular Weight: 431.9 g/mol	logS: -7.19852	SlogP: 2.5434	Reactive groups: 0

Topological Properties
Globularity: 0.0300891	Sterimol/B1: 3.4199	Sterimol/B2: 3.78076	Sterimol/B3: 5.53765
Sterimol/B4: 5.67939	Sterimol/L: 19.1953

Surface and Volume Properties
Accessible surface: 647.98	Positive charged surface: 257.276	Negative charged surface: 390.703	Volume: 359
Hydrophobic surface: 408.058	Hydrophilic surface: 239.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00683573
CHEMBRIDGE-ZINC01186161