MMsINC Database Search


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MMsINC code: MMs02150488

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nn(C)c(NS(=O)(=O)c2ccc(cc2)C)c1

InChI:

InChI=1/C17H16ClN3O2S/c1-12-3-9-15(10-4-12)24(22,23)20-17-11-16(19-21(17)2)13-5-7-14(18)8-6-13/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2961 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -5.29142	SlogP: 4.20892	Reactive groups: 0

Topological Properties
Globularity: 0.150769	Sterimol/B1: 2.39522	Sterimol/B2: 2.43531	Sterimol/B3: 6.00101
Sterimol/B4: 9.47945	Sterimol/L: 14.4629

Surface and Volume Properties
Accessible surface: 582.795	Positive charged surface: 290.893	Negative charged surface: 291.902	Volume: 320.5
Hydrophobic surface: 484.16	Hydrophilic surface: 98.635

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.