MMsINC Database Search


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MMsINC code: MMs01132844

Type: Neutral
Formula: C₂₅H₂₃N₃OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C25H23N3OS/c1-18-7-2-5-10-23(18)27-12-14-28(15-13-27)25(29)20-17-22(24-11-6-16-30-24)26-21-9-4-3-8-19(20)21/h2-11,16-17H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.703 kcal/mol

Physical Properties
Molecular Weight: 413.545 g/mol	logS: -6.06235	SlogP: 5.23412	Reactive groups: 0

Topological Properties
Globularity: 0.117332	Sterimol/B1: 3.83892	Sterimol/B2: 4.87333	Sterimol/B3: 5.00012
Sterimol/B4: 8.84011	Sterimol/L: 16.2237

Surface and Volume Properties
Accessible surface: 681.084	Positive charged surface: 387.369	Negative charged surface: 289.407	Volume: 401
Hydrophobic surface: 627.03	Hydrophilic surface: 54.054

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: 0

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Ions/Tautomers related molecules: no related molecules available.