MMsINC Database Search


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MMsINC code: MMs02015255

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

S1Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)COc2cc3c(cc2)cccc3)C1

InChI:

InChI=1/C24H21N3O2S/c1-16-6-9-19(10-7-16)27-24(21-14-30-15-22(21)26-27)25-23(28)13-29-20-11-8-17-4-2-3-5-18(17)12-20/h2-12H,13-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.763 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -7.48942	SlogP: 5.63102	Reactive groups: 0

Topological Properties
Globularity: 0.0258644	Sterimol/B1: 2.16539	Sterimol/B2: 2.92429	Sterimol/B3: 3.42481
Sterimol/B4: 11.8785	Sterimol/L: 18.563

Surface and Volume Properties
Accessible surface: 704.336	Positive charged surface: 392.634	Negative charged surface: 302.549	Volume: 391.875
Hydrophobic surface: 593.295	Hydrophilic surface: 111.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.