MMsINC Database Search


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MMsINC code: MMs02155103

Type: Neutral
Formula: C₂₅H₂₆N₂O₂S

SMILES:

S(c1ncccc1C(=O)N1CCC(CC1)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C25H26N2O2S/c1-18-9-11-20(12-10-18)30-24-22(7-5-15-26-24)25(28)27-16-13-19(14-17-27)21-6-3-4-8-23(21)29-2/h3-12,15,19H,13-14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.482 kcal/mol

Physical Properties
Molecular Weight: 418.561 g/mol	logS: -6.10401	SlogP: 5.56962	Reactive groups: 0

Topological Properties
Globularity: 0.0690767	Sterimol/B1: 3.30322	Sterimol/B2: 3.45725	Sterimol/B3: 5.02416
Sterimol/B4: 7.94513	Sterimol/L: 19.6032

Surface and Volume Properties
Accessible surface: 718.367	Positive charged surface: 492.444	Negative charged surface: 225.923	Volume: 414.375
Hydrophobic surface: 662.671	Hydrophilic surface: 55.696

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.