MMsINC Database Search


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MMsINC code: MMs01052117

Type: Neutral
Formula: C₁₈H₁₉ClN₂OS

SMILES:

Clc1cccc(NC(=O)N2CC(Sc3c2cccc3)CC)c1C

InChI:

InChI=1/C18H19ClN2OS/c1-3-13-11-21(16-9-4-5-10-17(16)23-13)18(22)20-15-8-6-7-14(19)12(15)2/h4-10,13H,3,11H2,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.262 kcal/mol

Physical Properties
Molecular Weight: 346.882 g/mol	logS: -5.74004	SlogP: 5.57122	Reactive groups: 0

Topological Properties
Globularity: 0.0316099	Sterimol/B1: 2.50594	Sterimol/B2: 2.52119	Sterimol/B3: 3.97592
Sterimol/B4: 9.80309	Sterimol/L: 14.8593

Surface and Volume Properties
Accessible surface: 567.683	Positive charged surface: 308.572	Negative charged surface: 259.111	Volume: 319
Hydrophobic surface: 499.446	Hydrophilic surface: 68.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.