MMsINC Database Search


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MMsINC code: MMs00164417

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC(CC)C)cc1

InChI:

InChI=1/C16H23ClN2O3S/c1-3-12(2)18-16(20)13-8-10-19(11-9-13)23(21,22)15-6-4-14(17)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.538 kcal/mol

Physical Properties
Molecular Weight: 358.89 g/mol	logS: -3.37035	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.116918	Sterimol/B1: 3.7115	Sterimol/B2: 3.91124	Sterimol/B3: 4.0573
Sterimol/B4: 7.02269	Sterimol/L: 15.0809

Surface and Volume Properties
Accessible surface: 590.794	Positive charged surface: 340.677	Negative charged surface: 250.117	Volume: 327.625
Hydrophobic surface: 463.709	Hydrophilic surface: 127.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.