MMsINC Database Search


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MMsINC code: MMs02625345

Type: Ionized
Formula: C₁₄H₁₆ClN₂O₃S-

SMILES:

Clc1cc2c(cc1S(=O)([O-])=[NH])C(=O)N(C2)C1CCCCC1

InChI:

InChI=1/C14H16ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H-,16,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5166 kcal/mol

Physical Properties
Molecular Weight: 327.812 g/mol	logS: -4.00385	SlogP: 2.8665	Reactive groups: 0

Topological Properties
Globularity: 0.0760439	Sterimol/B1: 2.57086	Sterimol/B2: 3.54826	Sterimol/B3: 3.76597
Sterimol/B4: 6.31459	Sterimol/L: 15.6315

Surface and Volume Properties
Accessible surface: 513.371	Positive charged surface: 272.476	Negative charged surface: 240.895	Volume: 276.625
Hydrophobic surface: 375.299	Hydrophilic surface: 138.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs02625344
PUBCHEM-ZINC00001199