MMsINC Database Search


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MMsINC code: MMs00282030

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NC(C)C)cc1

InChI:

InChI=1/C18H21ClN2O3S/c1-13(2)20-18(22)12-21(16-8-6-15(19)7-9-16)25(23,24)17-10-4-14(3)5-11-17/h4-11,13H,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0291 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -5.1575	SlogP: 3.36832	Reactive groups: 0

Topological Properties
Globularity: 0.088285	Sterimol/B1: 3.11827	Sterimol/B2: 3.20304	Sterimol/B3: 5.00085
Sterimol/B4: 10.1727	Sterimol/L: 16.1237

Surface and Volume Properties
Accessible surface: 631.534	Positive charged surface: 344.19	Negative charged surface: 287.345	Volume: 348.375
Hydrophobic surface: 514.553	Hydrophilic surface: 116.981

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.