MMsINC Database Search


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MMsINC code: MMs02977900

Type: Neutral
Formula: C₁₉H₁₈ClNO₃S

SMILES:

Clc1cc(C)c(OCCNS(=O)(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C19H18ClNO3S/c1-14-12-17(20)7-9-19(14)24-11-10-21-25(22,23)18-8-6-15-4-2-3-5-16(15)13-18/h2-9,12-13,21H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7641 kcal/mol

Physical Properties
Molecular Weight: 375.876 g/mol	logS: -5.84022	SlogP: 4.15892	Reactive groups: 0

Topological Properties
Globularity: 0.10777	Sterimol/B1: 2.43548	Sterimol/B2: 4.78874	Sterimol/B3: 4.93047
Sterimol/B4: 7.3344	Sterimol/L: 18.3403

Surface and Volume Properties
Accessible surface: 625.839	Positive charged surface: 307.404	Negative charged surface: 308.391	Volume: 335.625
Hydrophobic surface: 547.95	Hydrophilic surface: 77.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.