MMsINC Database Search


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MMsINC code: MMs02154007

Type: Neutral
Formula: C₂₀H₁₈ClNO₂S₂

SMILES:

Clc1cc(SCc2ccccc2)c(NS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H18ClNO2S2/c1-15-7-10-18(11-8-15)26(23,24)22-19-12-9-17(21)13-20(19)25-14-16-5-3-2-4-6-16/h2-13,22H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8371 kcal/mol

Physical Properties
Molecular Weight: 403.954 g/mol	logS: -7.04423	SlogP: 6.00792	Reactive groups: 0

Topological Properties
Globularity: 0.157803	Sterimol/B1: 2.34164	Sterimol/B2: 3.79522	Sterimol/B3: 7.03671
Sterimol/B4: 9.11914	Sterimol/L: 15.4733

Surface and Volume Properties
Accessible surface: 645.514	Positive charged surface: 302.471	Negative charged surface: 343.043	Volume: 362.75
Hydrophobic surface: 546.385	Hydrophilic surface: 99.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.