MMsINC Database Search


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MMsINC code: MMs02038450

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.194 kcal/mol

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

Topological Properties
Globularity: 0.157585	Sterimol/B1: 2.39499	Sterimol/B2: 4.06517	Sterimol/B3: 5.43432
Sterimol/B4: 10.4396	Sterimol/L: 14.7671

Surface and Volume Properties
Accessible surface: 611.355	Positive charged surface: 311.224	Negative charged surface: 300.131	Volume: 356.25
Hydrophobic surface: 574.836	Hydrophilic surface: 36.519

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.