MMsINC Database Search


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MMsINC code: MMs00379965

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(CC(=O)Nc1c(cccc1C)C)c1nc2c(cc1CC)cc1OCCOc1c2

InChI:

InChI=1/C23H24N2O3S/c1-4-16-10-17-11-19-20(28-9-8-27-19)12-18(17)24-23(16)29-13-21(26)25-22-14(2)6-5-7-15(22)3/h5-7,10-12H,4,8-9,13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.198 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -6.54874	SlogP: 4.91601	Reactive groups: 0

Topological Properties
Globularity: 0.0435039	Sterimol/B1: 2.48428	Sterimol/B2: 3.97648	Sterimol/B3: 4.02982
Sterimol/B4: 10.3586	Sterimol/L: 19.9544

Surface and Volume Properties
Accessible surface: 692.753	Positive charged surface: 456.143	Negative charged surface: 231.385	Volume: 390.75
Hydrophobic surface: 586.932	Hydrophilic surface: 105.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.