MMsINC Database Search


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MMsINC code: MMs00117723

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)NNC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C14H13ClN2O4S/c1-21-13-5-3-2-4-12(13)14(18)16-17-22(19,20)11-8-6-10(15)7-9-11/h2-9,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.831 kcal/mol

Physical Properties
Molecular Weight: 340.787 g/mol	logS: -4.34256	SlogP: 1.9719	Reactive groups: 0

Topological Properties
Globularity: 0.0401912	Sterimol/B1: 3.10321	Sterimol/B2: 3.61518	Sterimol/B3: 3.73198
Sterimol/B4: 6.35078	Sterimol/L: 15.4184

Surface and Volume Properties
Accessible surface: 547.503	Positive charged surface: 268.941	Negative charged surface: 278.562	Volume: 284.125
Hydrophobic surface: 421.282	Hydrophilic surface: 126.221

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: no related molecules available.