MMsINC Database Search


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MMsINC code: MMs02670104

Type: Neutral
Formula: C₁₂H₁₇ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)NC(C)C

InChI:

InChI=1/C12H17ClN2O4S/c1-7(2)15-20(17,18)11-5-10(19-6-12(14)16)8(3)4-9(11)13/h4-5,7,15H,6H2,1-3H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.374 kcal/mol

Physical Properties
Molecular Weight: 320.797 g/mol	logS: -3.10098	SlogP: 1.19922	Reactive groups: 0

Topological Properties
Globularity: 0.131201	Sterimol/B1: 2.42143	Sterimol/B2: 3.26704	Sterimol/B3: 5.53488
Sterimol/B4: 7.93435	Sterimol/L: 13.1105

Surface and Volume Properties
Accessible surface: 524.471	Positive charged surface: 296.72	Negative charged surface: 227.752	Volume: 274.375
Hydrophobic surface: 301.464	Hydrophilic surface: 223.007

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.