MMsINC Database Search


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MMsINC code: MMs00835485

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃S

SMILES:

Clc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H15ClN2O3S/c16-14-4-2-1-3-13(14)15(19)18-10-9-11-5-7-12(8-6-11)22(17,20)21/h1-8H,9-10H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3741 kcal/mol

Physical Properties
Molecular Weight: 338.815 g/mol	logS: -4.32128	SlogP: 1.95987	Reactive groups: 0

Topological Properties
Globularity: 0.0373815	Sterimol/B1: 2.53521	Sterimol/B2: 3.61691	Sterimol/B3: 3.61916
Sterimol/B4: 6.43885	Sterimol/L: 18.8528

Surface and Volume Properties
Accessible surface: 569.493	Positive charged surface: 282.21	Negative charged surface: 287.282	Volume: 291.5
Hydrophobic surface: 404.097	Hydrophilic surface: 165.396

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

MMs00835486
CHEMDIV-ZINC00172707