MMsINC Database Search


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MMsINC code: MMs02038449

Type: Neutral
Formula: C₂₁H₁₉ClN₂OS

SMILES:

Clc1cc(ccc1)C(=O)NCC(N1CCc2c1cccc2)c1sccc1

InChI:

InChI=1/C21H19ClN2OS/c22-17-7-3-6-16(13-17)21(25)23-14-19(20-9-4-12-26-20)24-11-10-15-5-1-2-8-18(15)24/h1-9,12-13,19H,10-11,14H2,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.541 kcal/mol

Physical Properties
Molecular Weight: 382.915 g/mol	logS: -5.74549	SlogP: 5.03077	Reactive groups: 0

Topological Properties
Globularity: 0.164823	Sterimol/B1: 2.47737	Sterimol/B2: 4.1591	Sterimol/B3: 5.29362
Sterimol/B4: 10.7705	Sterimol/L: 14.1635

Surface and Volume Properties
Accessible surface: 609.214	Positive charged surface: 305.033	Negative charged surface: 304.181	Volume: 355.625
Hydrophobic surface: 572.232	Hydrophilic surface: 36.982

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.