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MMsINC code: MMs01393584

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C17H19ClN2O3S/c1-3-11(2)12-4-7-14(8-5-12)20-17(21)13-6-9-15(18)16(10-13)24(19,22)23/h4-11H,3H2,1-2H3,(H,20,21)(H2,19,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0388 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -6.33535	SlogP: 3.7532	Reactive groups: 0

Topological Properties
Globularity: 0.0329736	Sterimol/B1: 2.53537	Sterimol/B2: 4.23747	Sterimol/B3: 4.52556
Sterimol/B4: 4.60663	Sterimol/L: 18.8021

Surface and Volume Properties
Accessible surface: 600.997	Positive charged surface: 313.497	Negative charged surface: 287.5	Volume: 325.875
Hydrophobic surface: 400.503	Hydrophilic surface: 200.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01393585
ENAMINE-ZINC03357297