MMsINC Database Search


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MMsINC code: MMs00168055

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NCC(C)C)cc1

InChI:

InChI=1/C16H23ClN2O3S/c1-12(2)10-18-16(20)13-4-3-9-19(11-13)23(21,22)15-7-5-14(17)6-8-15/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0546 kcal/mol

Physical Properties
Molecular Weight: 358.89 g/mol	logS: -3.24491	SlogP: 2.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0462941	Sterimol/B1: 3.38678	Sterimol/B2: 3.85518	Sterimol/B3: 4.22079
Sterimol/B4: 6.51916	Sterimol/L: 18.6482

Surface and Volume Properties
Accessible surface: 603.488	Positive charged surface: 348.415	Negative charged surface: 255.073	Volume: 325.375
Hydrophobic surface: 471.978	Hydrophilic surface: 131.51

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.