MMsINC Database Search


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MMsINC code: MMs00918399

Type: Neutral
Formula: C₂₁H₂₄N₂OS

SMILES:

S(CCCCCC)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C

InChI:

InChI=1/C21H24N2OS/c1-3-4-5-8-14-25-21-22-19-13-7-6-12-18(19)20(24)23(21)17-11-9-10-16(2)15-17/h6-7,9-13,15H,3-5,8,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.034 kcal/mol

Physical Properties
Molecular Weight: 352.502 g/mol	logS: -7.50572	SlogP: 5.95642	Reactive groups: 0

Topological Properties
Globularity: 0.0622034	Sterimol/B1: 3.94265	Sterimol/B2: 4.41904	Sterimol/B3: 5.82723
Sterimol/B4: 8.26639	Sterimol/L: 16.7207

Surface and Volume Properties
Accessible surface: 658.446	Positive charged surface: 436.131	Negative charged surface: 222.314	Volume: 359
Hydrophobic surface: 578.929	Hydrophilic surface: 79.517

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.