MMsINC Database Search


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MMsINC code: MMs01048806

Type: Neutral
Formula: C₂₃H₂₈N₂OS

SMILES:

S(Cc1cc(ccc1C)C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C23H28N2OS/c1-5-24(6-2)23(26)15-25-14-22(20-9-7-8-10-21(20)25)27-16-19-13-17(3)11-12-18(19)4/h7-14H,5-6,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5348 kcal/mol

Physical Properties
Molecular Weight: 380.556 g/mol	logS: -6.02693	SlogP: 5.95164	Reactive groups: 0

Topological Properties
Globularity: 0.105469	Sterimol/B1: 2.24897	Sterimol/B2: 2.46577	Sterimol/B3: 6.36372
Sterimol/B4: 10.4074	Sterimol/L: 18.284

Surface and Volume Properties
Accessible surface: 696.439	Positive charged surface: 431.453	Negative charged surface: 259.275	Volume: 396.5
Hydrophobic surface: 596.211	Hydrophilic surface: 100.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.