MMsINC Database Search


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MMsINC code: MMs01394333

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C#N)c(N2CCOCC2)cc1

InChI:

InChI=1/C17H16ClN3O3S/c18-14-3-6-17(21-7-9-24-10-8-21)16(11-14)20-25(22,23)15-4-1-13(12-19)2-5-15/h1-6,11,20H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.667 kcal/mol

Physical Properties
Molecular Weight: 377.852 g/mol	logS: -4.35083	SlogP: 2.84908	Reactive groups: 0

Topological Properties
Globularity: 0.259726	Sterimol/B1: 2.55759	Sterimol/B2: 4.73908	Sterimol/B3: 5.21138
Sterimol/B4: 8.97946	Sterimol/L: 14.1445

Surface and Volume Properties
Accessible surface: 567.156	Positive charged surface: 302.464	Negative charged surface: 264.692	Volume: 322.875
Hydrophobic surface: 391.843	Hydrophilic surface: 175.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.