MMsINC Database Search


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MMsINC code: MMs02358569

Type: Neutral
Formula: C₂₀H₁₉NS₂

SMILES:

S(CN(CSc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19NS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h1-15H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1452 kcal/mol

Physical Properties
Molecular Weight: 337.511 g/mol	logS: -6.35477	SlogP: 5.9926	Reactive groups: 0

Topological Properties
Globularity: 0.175967	Sterimol/B1: 4.02977	Sterimol/B2: 4.17368	Sterimol/B3: 5.25059
Sterimol/B4: 8.36047	Sterimol/L: 13.6848

Surface and Volume Properties
Accessible surface: 573.965	Positive charged surface: 288.243	Negative charged surface: 285.722	Volume: 336.25
Hydrophobic surface: 506.405	Hydrophilic surface: 67.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.