MMsINC Database Search


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MMsINC code: MMs02126812

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCCC2)ccc1NC(=O)C

InChI:

InChI=1/C12H15ClN2O3S/c1-9(16)14-12-5-4-10(8-11(12)13)19(17,18)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2647 kcal/mol

Physical Properties
Molecular Weight: 302.782 g/mol	logS: -2.79456	SlogP: 2.0829	Reactive groups: 0

Topological Properties
Globularity: 0.10027	Sterimol/B1: 3.02888	Sterimol/B2: 3.16871	Sterimol/B3: 5.0972
Sterimol/B4: 5.42659	Sterimol/L: 15.0292

Surface and Volume Properties
Accessible surface: 497.873	Positive charged surface: 279.862	Negative charged surface: 218.011	Volume: 258.625
Hydrophobic surface: 395.289	Hydrophilic surface: 102.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.