MMsINC Database Search


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MMsINC code: MMs00978035

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1ccc(NS(=O)(=O)c2cc3CCCN(c3cc2)C(=O)C)cc1

InChI:

InChI=1/C17H17ClN2O3S/c1-12(21)20-10-2-3-13-11-16(8-9-17(13)20)24(22,23)19-15-6-4-14(18)5-7-15/h4-9,11,19H,2-3,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7581 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -4.27011	SlogP: 3.43987	Reactive groups: 0

Topological Properties
Globularity: 0.144719	Sterimol/B1: 3.2833	Sterimol/B2: 4.02964	Sterimol/B3: 4.67287
Sterimol/B4: 7.79133	Sterimol/L: 13.4618

Surface and Volume Properties
Accessible surface: 570.679	Positive charged surface: 299.409	Negative charged surface: 271.27	Volume: 314.125
Hydrophobic surface: 461.194	Hydrophilic surface: 109.485

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.