MMsINC Database Search


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MMsINC code: MMs02739030

Type: Neutral
Formula: C₂₀H₁₄ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)c2c(cccc2)c1O

InChI:

InChI=1/C20H14ClNO3S/c21-18-12-19(16-7-3-4-8-17(16)20(18)23)22-26(24,25)15-10-9-13-5-1-2-6-14(13)11-15/h1-12,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8619 kcal/mol

Physical Properties
Molecular Weight: 383.855 g/mol	logS: -7.17482	SlogP: 5.1528	Reactive groups: 0

Topological Properties
Globularity: 0.265764	Sterimol/B1: 2.54052	Sterimol/B2: 4.56655	Sterimol/B3: 6.42042
Sterimol/B4: 7.27139	Sterimol/L: 13.4821

Surface and Volume Properties
Accessible surface: 569.718	Positive charged surface: 242.846	Negative charged surface: 309.444	Volume: 327.75
Hydrophobic surface: 456.312	Hydrophilic surface: 113.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.