MMsINC Database Search


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MMsINC code: MMs01655015

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₃S

SMILES:

Clc1cc(ccc1Cl)CC(=O)NC1(CCS(=O)(=O)C1)C

InChI:

InChI=1/C13H15Cl2NO3S/c1-13(4-5-20(18,19)8-13)16-12(17)7-9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7377 kcal/mol

Physical Properties
Molecular Weight: 336.239 g/mol	logS: -3.85005	SlogP: 2.22927	Reactive groups: 0

Topological Properties
Globularity: 0.104014	Sterimol/B1: 2.39011	Sterimol/B2: 2.46488	Sterimol/B3: 4.63351
Sterimol/B4: 6.67271	Sterimol/L: 15.2433

Surface and Volume Properties
Accessible surface: 524.536	Positive charged surface: 241.862	Negative charged surface: 282.674	Volume: 276.25
Hydrophobic surface: 414.135	Hydrophilic surface: 110.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.