MMsINC Database Search


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MMsINC code: MMs01052098

Type: Neutral
Formula: C₁₈H₁₉ClN₂OS

SMILES:

Clc1cc(NC(=O)N2CC(Sc3c2cccc3)CC)c(cc1)C

InChI:

InChI=1/C18H19ClN2OS/c1-3-14-11-21(16-6-4-5-7-17(16)23-14)18(22)20-15-10-13(19)9-8-12(15)2/h4-10,14H,3,11H2,1-2H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.829 kcal/mol

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

Topological Properties
Globularity: 0.0722196	Sterimol/B1: 2.54758	Sterimol/B2: 2.98198	Sterimol/B3: 4.77418
Sterimol/B4: 9.69627	Sterimol/L: 14.4297

Surface and Volume Properties
Accessible surface: 581.551	Positive charged surface: 311.588	Negative charged surface: 269.964	Volume: 319.75
Hydrophobic surface: 516.25	Hydrophilic surface: 65.301

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.