MMsINC Database Search


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MMsINC code: MMs00638684

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)COc3cccc(C)c3C)c(cc1)C)cccc2

InChI:

InChI=1/C24H22N2O2S/c1-15-7-6-9-21(17(15)3)28-14-23(27)25-20-13-18(12-11-16(20)2)24-26-19-8-4-5-10-22(19)29-24/h4-13H,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.003 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.59732	SlogP: 5.90606	Reactive groups: 0

Topological Properties
Globularity: 0.0145155	Sterimol/B1: 2.98794	Sterimol/B2: 3.29565	Sterimol/B3: 3.64222
Sterimol/B4: 9.97714	Sterimol/L: 19.6049

Surface and Volume Properties
Accessible surface: 705.869	Positive charged surface: 406.784	Negative charged surface: 299.085	Volume: 387.875
Hydrophobic surface: 644.855	Hydrophilic surface: 61.014

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: 1

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Ions/Tautomers related molecules: no related molecules available.