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MMsINC code: MMs00862995

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccc(S(=O)(=O)N)cc2)C)cc1

InChI:

InChI=1/C16H17ClN2O4S/c1-10-9-12(17)3-8-15(10)23-11(2)16(20)19-13-4-6-14(7-5-13)24(18,21)22/h3-9,11H,1-2H3,(H,19,20)(H2,18,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8707 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -4.88027	SlogP: 2.70182	Reactive groups: 0

Topological Properties
Globularity: 0.0421332	Sterimol/B1: 2.12175	Sterimol/B2: 3.56742	Sterimol/B3: 3.99987
Sterimol/B4: 6.57187	Sterimol/L: 19.6568

Surface and Volume Properties
Accessible surface: 607.035	Positive charged surface: 298.247	Negative charged surface: 308.788	Volume: 315.875
Hydrophobic surface: 417.165	Hydrophilic surface: 189.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00862996
CHEMDIV-ZINC01117271