MMsINC Database Search


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MMsINC code: MMs00210033

Type: Neutral
Formula: C₂₅H₂₃N₃OS

SMILES:

S(CC(=O)N(c1ccccc1)c1ccccc1)c1ncc(n1CC)-c1ccccc1

InChI:

InChI=1/C25H23N3OS/c1-2-27-23(20-12-6-3-7-13-20)18-26-25(27)30-19-24(29)28(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18H,2,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.763 kcal/mol

Physical Properties
Molecular Weight: 413.545 g/mol	logS: -7.94294	SlogP: 6.2934	Reactive groups: 0

Topological Properties
Globularity: 0.0403631	Sterimol/B1: 2.52685	Sterimol/B2: 2.65936	Sterimol/B3: 4.43911
Sterimol/B4: 9.33191	Sterimol/L: 20.2009

Surface and Volume Properties
Accessible surface: 701.636	Positive charged surface: 415.679	Negative charged surface: 285.957	Volume: 408.75
Hydrophobic surface: 612.586	Hydrophilic surface: 89.05

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.