MMsINC Database Search


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MMsINC code: MMs02781267

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N)cc1

InChI:

InChI=1/C16H17ClN2O3S/c17-14-6-8-15(9-7-14)23(21,22)19(12-16(18)20)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1506 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -4.14066	SlogP: 2.05867	Reactive groups: 0

Topological Properties
Globularity: 0.129332	Sterimol/B1: 3.60938	Sterimol/B2: 4.59877	Sterimol/B3: 6.13871
Sterimol/B4: 7.53669	Sterimol/L: 13.8998

Surface and Volume Properties
Accessible surface: 567.28	Positive charged surface: 268.452	Negative charged surface: 298.828	Volume: 310.375
Hydrophobic surface: 412.49	Hydrophilic surface: 154.79

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.