MMsINC Database Search


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MMsINC code: MMs02110993

Type: Ionized
Formula: C₂₂H₁₃ClNO₂S-

SMILES:

Clc1ccc(Sc2c(nc3c(cccc3)c2C(=O)[O-])-c2ccccc2)cc1

InChI:

InChI=1/C22H14ClNO2S/c23-15-10-12-16(13-11-15)27-21-19(22(25)26)17-8-4-5-9-18(17)24-20(21)14-6-2-1-3-7-14/h1-13H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9171 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -8.178	SlogP: 5.0699	Reactive groups: 0

Topological Properties
Globularity: 0.179985	Sterimol/B1: 2.12369	Sterimol/B2: 4.50129	Sterimol/B3: 4.82836
Sterimol/B4: 8.49795	Sterimol/L: 14.0561

Surface and Volume Properties
Accessible surface: 590.194	Positive charged surface: 250.814	Negative charged surface: 334.207	Volume: 352.625
Hydrophobic surface: 484.526	Hydrophilic surface: 105.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02110992
KEYORGANICS-ZINC02576531