MMsINC Database Search


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MMsINC code: MMs01077517

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccccc1)CC(=O)NC

InChI:

InChI=1/C16H16Cl2N2O3S/c1-19-16(21)11-20(10-12-7-8-14(17)15(18)9-12)24(22,23)13-5-3-2-4-6-13/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)=50.7983 kcal/mol

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

Topological Properties
Globularity: 0.0902295	Sterimol/B1: 2.52031	Sterimol/B2: 2.69589	Sterimol/B3: 4.8564
Sterimol/B4: 8.74279	Sterimol/L: 15.9037

Surface and Volume Properties
Accessible surface: 579.674	Positive charged surface: 291.649	Negative charged surface: 288.025	Volume: 327.25
Hydrophobic surface: 489.906	Hydrophilic surface: 89.768

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.