MMsINC Database Search


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MMsINC code: MMs02631897

Type: Neutral
Formula: C₁₂H₇Cl₂NO₃S

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccsc1C(O)=O

InChI:

InChI=1/C12H7Cl2NO3S/c13-6-1-2-7(8(14)5-6)11(16)15-9-3-4-19-10(9)12(17)18/h1-5H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9244 kcal/mol

Physical Properties
Molecular Weight: 316.164 g/mol	logS: -4.59952	SlogP: 4.0054	Reactive groups: 0

Topological Properties
Globularity: 0.000620079	Sterimol/B1: 2.13314	Sterimol/B2: 2.30874	Sterimol/B3: 3.2828
Sterimol/B4: 6.48655	Sterimol/L: 14.7474

Surface and Volume Properties
Accessible surface: 472.46	Positive charged surface: 163.691	Negative charged surface: 308.769	Volume: 243
Hydrophobic surface: 364.894	Hydrophilic surface: 107.566

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02631898
PUBCHEM-ZINC00080267