MMsINC Database Search


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MMsINC code: MMs02882361

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1CNCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H16Cl2N2O2S/c16-13-4-3-12(15(17)9-13)10-19-8-7-11-1-5-14(6-2-11)22(18,20)21/h1-6,9,19H,7-8,10H2,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.204 kcal/mol

Physical Properties
Molecular Weight: 359.277 g/mol	logS: -4.64994	SlogP: 3.23947	Reactive groups: 0

Topological Properties
Globularity: 0.0307231	Sterimol/B1: 2.59654	Sterimol/B2: 2.64091	Sterimol/B3: 4.00518
Sterimol/B4: 5.72555	Sterimol/L: 19.9368

Surface and Volume Properties
Accessible surface: 591.041	Positive charged surface: 273.08	Negative charged surface: 317.96	Volume: 305.625
Hydrophobic surface: 441.859	Hydrophilic surface: 149.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02882362
PUBCHEM-ZINC02181812