MMsINC Database Search


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MMsINC code: MMs01048977

Type: Neutral
Formula: C₂₃H₃₁N₃O₂S

SMILES:

S(CC(=O)N1CCCCC1)c1c2c(n(c1)CC(=O)N1CCC(CC1)C)cccc2

InChI:

InChI=1/C23H31N3O2S/c1-18-9-13-25(14-10-18)22(27)16-26-15-21(19-7-3-4-8-20(19)26)29-17-23(28)24-11-5-2-6-12-24/h3-4,7-8,15,18H,2,5-6,9-14,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4949 kcal/mol

Physical Properties
Molecular Weight: 413.586 g/mol	logS: -4.74687	SlogP: 4.2708	Reactive groups: 0

Topological Properties
Globularity: 0.0403524	Sterimol/B1: 2.73779	Sterimol/B2: 3.39466	Sterimol/B3: 4.00307
Sterimol/B4: 10.0542	Sterimol/L: 19.9632

Surface and Volume Properties
Accessible surface: 723.423	Positive charged surface: 508.997	Negative charged surface: 208.117	Volume: 411.5
Hydrophobic surface: 606.934	Hydrophilic surface: 116.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.