MMsINC Database Search


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MMsINC code: MMs01373479

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1

InChI:

InChI=1/C16H17ClN2O3S/c1-19(2)23(21,22)15-8-4-6-13(10-15)16(20)18-11-12-5-3-7-14(17)9-12/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4831 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -3.94676	SlogP: 2.7867	Reactive groups: 0

Topological Properties
Globularity: 0.0691549	Sterimol/B1: 2.04754	Sterimol/B2: 4.39946	Sterimol/B3: 4.70587
Sterimol/B4: 6.70583	Sterimol/L: 17.2478

Surface and Volume Properties
Accessible surface: 593.265	Positive charged surface: 326.21	Negative charged surface: 267.054	Volume: 311.25
Hydrophobic surface: 491.702	Hydrophilic surface: 101.563

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.