MMsINC Database Search


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MMsINC code: MMs00672005

Type: Neutral
Formula: C₂₄H₂₈N₂O₃S

SMILES:

s1c(CCC)c(nc1N(C(=O)CCC)c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H28N2O3S/c1-5-7-21-23(17-9-13-19(28-3)14-10-17)25-24(30-21)26(22(27)8-6-2)18-11-15-20(29-4)16-12-18/h9-16H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.12 kcal/mol

Physical Properties
Molecular Weight: 424.565 g/mol	logS: -7.02688	SlogP: 6.24457	Reactive groups: 0

Topological Properties
Globularity: 0.075458	Sterimol/B1: 2.498	Sterimol/B2: 4.04841	Sterimol/B3: 4.91468
Sterimol/B4: 11.2151	Sterimol/L: 16.0493

Surface and Volume Properties
Accessible surface: 744.122	Positive charged surface: 534.534	Negative charged surface: 209.588	Volume: 418.25
Hydrophobic surface: 647.824	Hydrophilic surface: 96.298

Pharmacophoric Properties
Hydrogen bond donors: 0	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.