MMsINC Database Search


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MMsINC code: MMs00157063

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1

InChI:

InChI=1/C18H17ClN2O4S/c19-15-6-8-16(9-7-15)26(24,25)20-12-17(22)21(18(23)13-20)11-10-14-4-2-1-3-5-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.697 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -4.46483	SlogP: 1.94217	Reactive groups: 0

Topological Properties
Globularity: 0.0305237	Sterimol/B1: 3.09717	Sterimol/B2: 3.7725	Sterimol/B3: 3.94906
Sterimol/B4: 3.95184	Sterimol/L: 20.441

Surface and Volume Properties
Accessible surface: 611.857	Positive charged surface: 290.385	Negative charged surface: 321.471	Volume: 334.375
Hydrophobic surface: 485.799	Hydrophilic surface: 126.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.