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MMsINC code: MMs01239255

Type: Tautomer
Formula: C₁₄H₁₁Cl₂N₂O₃S-

SMILES:

Clc1cc(NC(=O)N=S(=O)([O-])c2ccc(cc2)C)cc(Cl)c1

InChI:

InChI=1/C14H12Cl2N2O3S/c1-9-2-4-13(5-3-9)22(20,21)18-14(19)17-12-7-10(15)6-11(16)8-12/h2-8H,1H3,(H2,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4247 kcal/mol

Physical Properties
Molecular Weight: 358.225 g/mol	logS: -5.44203	SlogP: 4.59632	Reactive groups: 0

Topological Properties
Globularity: 0.0990772	Sterimol/B1: 3.19048	Sterimol/B2: 3.31082	Sterimol/B3: 5.09513
Sterimol/B4: 7.36859	Sterimol/L: 16.2762

Surface and Volume Properties
Accessible surface: 563.459	Positive charged surface: 213.401	Negative charged surface: 350.057	Volume: 287.375
Hydrophobic surface: 445.449	Hydrophilic surface: 118.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01239254
ENAMINE-ZINC01231743