MMsINC Database Search


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MMsINC code: MMs02642254

Type: Neutral
Formula: C₁₆H₂₂ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)NC2CCCCCC2)cc1

InChI:

InChI=1/C16H22ClNO3S/c17-13-7-9-15(10-8-13)22(20,21)12-11-16(19)18-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3373 kcal/mol

Physical Properties
Molecular Weight: 343.875 g/mol	logS: -4.30071	SlogP: 3.3428	Reactive groups: 0

Topological Properties
Globularity: 0.0606285	Sterimol/B1: 2.88654	Sterimol/B2: 3.86201	Sterimol/B3: 4.83247
Sterimol/B4: 5.01799	Sterimol/L: 18.516

Surface and Volume Properties
Accessible surface: 589.489	Positive charged surface: 334.448	Negative charged surface: 255.041	Volume: 313.5
Hydrophobic surface: 494.555	Hydrophilic surface: 94.934

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.