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MMsINC code: MMs01806445

Type: Ionized
Formula: C₁₆H₁₁Cl₂N₂O₃S-

SMILES:

Clc1cc(ccc1C(=O)NC(=S)Nc1cc(C(=O)[O-])c(Cl)cc1)C

InChI:

InChI=1/C16H12Cl2N2O3S/c1-8-2-4-10(13(18)6-8)14(21)20-16(24)19-9-3-5-12(17)11(7-9)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4489 kcal/mol

Physical Properties
Molecular Weight: 382.247 g/mol	logS: -6.99071	SlogP: 2.79212	Reactive groups: 0

Topological Properties
Globularity: 0.0441496	Sterimol/B1: 2.82486	Sterimol/B2: 3.65071	Sterimol/B3: 5.18741
Sterimol/B4: 5.21523	Sterimol/L: 18.1545

Surface and Volume Properties
Accessible surface: 592.757	Positive charged surface: 217.403	Negative charged surface: 375.354	Volume: 319.125
Hydrophobic surface: 402.07	Hydrophilic surface: 190.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01806444
IBS-ZINC02218698