MMsINC Database Search


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MMsINC code: MMs00239417

Type: Neutral
Formula: C₂₃H₂₄N₂O₂S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)c1nc2c(cc1C)cc1CCCc1c2

InChI:

InChI=1/C23H24N2O2S/c1-15-10-19-11-17-4-3-5-18(17)12-21(19)25-23(15)28-14-22(26)24-13-16-6-8-20(27-2)9-7-16/h6-12H,3-5,13-14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.662 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -6.81842	SlogP: 4.71536	Reactive groups: 0

Topological Properties
Globularity: 0.0278582	Sterimol/B1: 1.969	Sterimol/B2: 3.0942	Sterimol/B3: 4.27902
Sterimol/B4: 10.4309	Sterimol/L: 19.6924

Surface and Volume Properties
Accessible surface: 707.201	Positive charged surface: 473.289	Negative charged surface: 228.319	Volume: 383.125
Hydrophobic surface: 602.066	Hydrophilic surface: 105.135

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.