MMsINC Database Search


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MMsINC code: MMs00909401

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(Cc1nc(oc1C)-c1ccc(OCC)cc1)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C23H24N2O3S/c1-3-27-19-10-8-18(9-11-19)23-24-20(16(2)28-23)14-29-15-22(26)25-13-12-17-6-4-5-7-21(17)25/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.946 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -6.76872	SlogP: 5.13759	Reactive groups: 0

Topological Properties
Globularity: 0.0469348	Sterimol/B1: 2.51789	Sterimol/B2: 4.63952	Sterimol/B3: 4.64202
Sterimol/B4: 8.66535	Sterimol/L: 22.4378

Surface and Volume Properties
Accessible surface: 732.742	Positive charged surface: 463.111	Negative charged surface: 269.632	Volume: 392.25
Hydrophobic surface: 608.549	Hydrophilic surface: 124.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.