MMsINC Database Search


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MMsINC code: MMs01524600

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccccc1CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C18H19ClN2O3S/c19-17-6-2-1-5-15(17)13-20-18(22)14-7-9-16(10-8-14)25(23,24)21-11-3-4-12-21/h1-2,5-10H,3-4,11-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.454 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.49914	SlogP: 3.3209	Reactive groups: 0

Topological Properties
Globularity: 0.0701161	Sterimol/B1: 3.61522	Sterimol/B2: 3.99281	Sterimol/B3: 5.31907
Sterimol/B4: 5.42957	Sterimol/L: 16.8602

Surface and Volume Properties
Accessible surface: 624.973	Positive charged surface: 338.154	Negative charged surface: 286.819	Volume: 335.875
Hydrophobic surface: 521.851	Hydrophilic surface: 103.122

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.