MMsINC Database Search


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MMsINC code: MMs02774503

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S=C(Nc1cc2OC(=O)C=C(c2cc1)C)N1CCN(CC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C23H23N3O3S/c1-15-13-22(28)29-21-14-18(5-8-20(15)21)24-23(30)26-11-9-25(10-12-26)19-6-3-17(4-7-19)16(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.911 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -6.67516	SlogP: 3.7305	Reactive groups: 0

Topological Properties
Globularity: 0.0452437	Sterimol/B1: 2.1281	Sterimol/B2: 2.98106	Sterimol/B3: 4.94319
Sterimol/B4: 6.48346	Sterimol/L: 21.6478

Surface and Volume Properties
Accessible surface: 685.364	Positive charged surface: 397.402	Negative charged surface: 287.962	Volume: 391.875
Hydrophobic surface: 507.506	Hydrophilic surface: 177.858

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.