MMsINC Database Search


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MMsINC code: MMs01613067

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1

InChI:

InChI=1/C17H19ClN2O3S/c1-20(2)24(22,23)16-5-3-4-14(12-16)17(21)19-11-10-13-6-8-15(18)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4867 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -4.00823	SlogP: 2.56277	Reactive groups: 0

Topological Properties
Globularity: 0.0446976	Sterimol/B1: 2.07897	Sterimol/B2: 3.51531	Sterimol/B3: 4.16836
Sterimol/B4: 7.39682	Sterimol/L: 20.1008

Surface and Volume Properties
Accessible surface: 631.16	Positive charged surface: 352.236	Negative charged surface: 278.925	Volume: 331.5
Hydrophobic surface: 532.089	Hydrophilic surface: 99.071

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.