MMsINC Database Search


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MMsINC code: MMs00152400

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₅S

SMILES:

Clc1ccc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C17H17ClN2O5S/c1-25-17(22)14-5-3-4-6-15(14)19-16(21)11-20(26(2,23)24)13-9-7-12(18)8-10-13/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.582 kcal/mol

Physical Properties
Molecular Weight: 396.851 g/mol	logS: -4.41089	SlogP: 2.5313	Reactive groups: 0

Topological Properties
Globularity: 0.140018	Sterimol/B1: 2.75382	Sterimol/B2: 4.20698	Sterimol/B3: 5.45591
Sterimol/B4: 8.14582	Sterimol/L: 14.5488

Surface and Volume Properties
Accessible surface: 614.692	Positive charged surface: 322.759	Negative charged surface: 291.933	Volume: 336.25
Hydrophobic surface: 496.679	Hydrophilic surface: 118.013

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: no related molecules available.