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MMsINC code: MMs00878616

Type: Neutral
Formula: C₁₉H₂₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)C2(CC2)C(=O)NCCCN2CCC(CC2)C)cc1

InChI:

InChI=1/C19H27ClN2O3S/c1-15-7-13-22(14-8-15)12-2-11-21-18(23)19(9-10-19)26(24,25)17-5-3-16(20)4-6-17/h3-6,15H,2,7-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6596 kcal/mol

Physical Properties
Molecular Weight: 398.955 g/mol	logS: -4.35384	SlogP: 2.8845	Reactive groups: 0

Topological Properties
Globularity: 0.0646554	Sterimol/B1: 2.89363	Sterimol/B2: 5.06881	Sterimol/B3: 5.57278
Sterimol/B4: 6.21729	Sterimol/L: 19.016

Surface and Volume Properties
Accessible surface: 674.327	Positive charged surface: 410.175	Negative charged surface: 264.152	Volume: 373.5
Hydrophobic surface: 537.768	Hydrophilic surface: 136.559

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

MMs00878617
CHEMDIV-ZINC02467404