MMsINC Database Search


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MMsINC code: MMs02771081

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CCOc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C25H24N2O2S/c30-25(26-12-15-28-16-13-26)22-18-27(23-10-4-3-9-21(22)23)14-17-29-24-11-5-7-19-6-1-2-8-20(19)24/h1-11,18H,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.534 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -7.09491	SlogP: 5.1476	Reactive groups: 0

Topological Properties
Globularity: 0.0942822	Sterimol/B1: 4.18235	Sterimol/B2: 4.21395	Sterimol/B3: 4.80669
Sterimol/B4: 6.36159	Sterimol/L: 19.1282

Surface and Volume Properties
Accessible surface: 712.218	Positive charged surface: 429.442	Negative charged surface: 269.275	Volume: 407.125
Hydrophobic surface: 630.886	Hydrophilic surface: 81.332

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: 0

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Ions/Tautomers related molecules: no related molecules available.