MMsINC Database Search


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MMsINC code: MMs01287739

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₃S

SMILES:

Clc1ccccc1CNC(=O)CN(S(=O)(=O)c1ccc(Cl)cc1)C

InChI:

InChI=1/C16H16Cl2N2O3S/c1-20(24(22,23)14-8-6-13(17)7-9-14)11-16(21)19-10-12-4-2-3-5-15(12)18/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2727 kcal/mol

Physical Properties
Molecular Weight: 387.287 g/mol	logS: -4.70749	SlogP: 3.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0479813	Sterimol/B1: 2.137	Sterimol/B2: 2.82519	Sterimol/B3: 4.4726
Sterimol/B4: 7.50262	Sterimol/L: 18.0127

Surface and Volume Properties
Accessible surface: 605.893	Positive charged surface: 287.27	Negative charged surface: 318.623	Volume: 325.125
Hydrophobic surface: 513.081	Hydrophilic surface: 92.812

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.