MMsINC Database Search


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MMsINC code: MMs02779870

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8327 kcal/mol

Physical Properties
Molecular Weight: 387.287 g/mol	logS: -5.2874	SlogP: 3.24442	Reactive groups: 0

Topological Properties
Globularity: 0.0728469	Sterimol/B1: 2.62523	Sterimol/B2: 4.57118	Sterimol/B3: 4.97773
Sterimol/B4: 6.71825	Sterimol/L: 17.0684

Surface and Volume Properties
Accessible surface: 583.785	Positive charged surface: 271.817	Negative charged surface: 311.968	Volume: 327
Hydrophobic surface: 443.226	Hydrophilic surface: 140.559

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.