MMsINC Database Search


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MMsINC code: MMs01650002

Type: Neutral
Formula: C₂₅H₂₁N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C25H21N3OS/c29-24(20-16-26-21-11-5-4-10-19(20)21)17-30-25-27-22-12-6-7-13-23(22)28(25)15-14-18-8-2-1-3-9-18/h1-13,16,26H,14-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0374 kcal/mol

Physical Properties
Molecular Weight: 411.529 g/mol	logS: -7.54025	SlogP: 6.00167	Reactive groups: 0

Topological Properties
Globularity: 0.00989785	Sterimol/B1: 2.49099	Sterimol/B2: 2.69296	Sterimol/B3: 2.75552
Sterimol/B4: 11.9686	Sterimol/L: 19.4414

Surface and Volume Properties
Accessible surface: 703.502	Positive charged surface: 379.545	Negative charged surface: 318.944	Volume: 399.25
Hydrophobic surface: 586.371	Hydrophilic surface: 117.131

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.