MMsINC Database Search


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MMsINC code: MMs02103834

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₃S

SMILES:

Clc1cc(ccc1Cl)C(=O)/C(/S(=O)(=O)C)=C\N(C)C

InChI:

InChI=1/C12H13Cl2NO3S/c1-15(2)7-11(19(3,17)18)12(16)8-4-5-9(13)10(14)6-8/h4-7H,1-3H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9969 kcal/mol

Physical Properties
Molecular Weight: 322.212 g/mol	logS: -3.50555	SlogP: 2.6237	Reactive groups: 1

Topological Properties
Globularity: 0.301239	Sterimol/B1: 2.30507	Sterimol/B2: 3.82691	Sterimol/B3: 5.47313
Sterimol/B4: 6.52731	Sterimol/L: 13.54

Surface and Volume Properties
Accessible surface: 485.56	Positive charged surface: 232.062	Negative charged surface: 253.498	Volume: 262.875
Hydrophobic surface: 405.68	Hydrophilic surface: 79.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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.