MMsINC Database Search


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MMsINC code: MMs02055647

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃S₂

SMILES:

Clc1ccc(N2CC(NS(=O)(=O)c3sccc3)CC2=O)cc1

InChI:

InChI=1/C14H13ClN2O3S2/c15-10-3-5-12(6-4-10)17-9-11(8-13(17)18)16-22(19,20)14-2-1-7-21-14/h1-7,11,16H,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7378 kcal/mol

Physical Properties
Molecular Weight: 356.854 g/mol	logS: -3.84336	SlogP: 2.4853	Reactive groups: 0

Topological Properties
Globularity: 0.0840081	Sterimol/B1: 2.37096	Sterimol/B2: 3.7635	Sterimol/B3: 3.83354
Sterimol/B4: 6.68956	Sterimol/L: 15.6431

Surface and Volume Properties
Accessible surface: 548.834	Positive charged surface: 232.24	Negative charged surface: 316.594	Volume: 290.25
Hydrophobic surface: 432.477	Hydrophilic surface: 116.357

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.