MMsINC Database Search


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MMsINC code: MMs01015094

Type: Neutral
Formula: C₂₁H₁₉N₃OS₂

SMILES:

s1c-2c(cc1C(=O)N1CCN(CC1)c1ncccc1)CSc1c-2cccc1

InChI:

InChI=1/C21H19N3OS2/c25-21(24-11-9-23(10-12-24)19-7-3-4-8-22-19)18-13-15-14-26-17-6-2-1-5-16(17)20(15)27-18/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.609 kcal/mol

Physical Properties
Molecular Weight: 393.535 g/mol	logS: -5.69438	SlogP: 4.6446	Reactive groups: 0

Topological Properties
Globularity: 0.0655114	Sterimol/B1: 2.50484	Sterimol/B2: 3.22064	Sterimol/B3: 4.91653
Sterimol/B4: 7.95066	Sterimol/L: 17.9995

Surface and Volume Properties
Accessible surface: 629.418	Positive charged surface: 391.365	Negative charged surface: 238.053	Volume: 360.125
Hydrophobic surface: 521.423	Hydrophilic surface: 107.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.