MMsINC Database Search


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MMsINC code: MMs02783516

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.145 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -3.96009	SlogP: 2.8942	Reactive groups: 0

Topological Properties
Globularity: 0.0494866	Sterimol/B1: 3.72823	Sterimol/B2: 3.89615	Sterimol/B3: 4.06492
Sterimol/B4: 5.55091	Sterimol/L: 18.0508

Surface and Volume Properties
Accessible surface: 608.45	Positive charged surface: 328.143	Negative charged surface: 280.307	Volume: 338
Hydrophobic surface: 530.722	Hydrophilic surface: 77.728

Pharmacophoric Properties
Hydrogen bond donors: 0	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.