MMsINC Database Search


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MMsINC code: MMs00752222

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccc(OCCC)cc3)c(OC)cc1)cccc2

InChI:

InChI=1/C24H22N2O3S/c1-3-14-29-18-11-8-16(9-12-18)23(27)25-20-15-17(10-13-21(20)28-2)24-26-19-6-4-5-7-22(19)30-24/h4-13,15H,3,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.914 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -7.35538	SlogP: 6.013	Reactive groups: 0

Topological Properties
Globularity: 0.0117391	Sterimol/B1: 2.51614	Sterimol/B2: 3.93377	Sterimol/B3: 5.24963
Sterimol/B4: 7.83158	Sterimol/L: 23.0173

Surface and Volume Properties
Accessible surface: 733.427	Positive charged surface: 457.592	Negative charged surface: 275.835	Volume: 398.125
Hydrophobic surface: 641.724	Hydrophilic surface: 91.703

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.