MMsINC Database Search


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MMsINC code: MMs01604877

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S(CC(=O)NCCc1ccccc1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C20H21N3OS/c1-23-18(17-10-6-3-7-11-17)14-22-20(23)25-15-19(24)21-13-12-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1972 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -5.90337	SlogP: 3.89727	Reactive groups: 0

Topological Properties
Globularity: 0.0188259	Sterimol/B1: 1.99071	Sterimol/B2: 3.31044	Sterimol/B3: 4.02767
Sterimol/B4: 6.04121	Sterimol/L: 22.9127

Surface and Volume Properties
Accessible surface: 650.018	Positive charged surface: 411.31	Negative charged surface: 238.707	Volume: 351.5
Hydrophobic surface: 549.047	Hydrophilic surface: 100.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.