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MMsINC code: MMs02772746

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)NCc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C16H17ClN2O4S/c1-11-8-13(17)4-7-15(11)23-10-16(20)19-9-12-2-5-14(6-3-12)24(18,21)22/h2-8H,9-10H2,1H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3983 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -4.4971	SlogP: 2.25742	Reactive groups: 0

Topological Properties
Globularity: 0.0311025	Sterimol/B1: 1.969	Sterimol/B2: 3.60347	Sterimol/B3: 3.6412
Sterimol/B4: 6.82088	Sterimol/L: 20.2568

Surface and Volume Properties
Accessible surface: 622.321	Positive charged surface: 323.973	Negative charged surface: 298.348	Volume: 317.25
Hydrophobic surface: 433.251	Hydrophilic surface: 189.07

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02772747
PUBCHEM-ZINC01115241