MMsINC Database Search


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MMsINC code: MMs02921106

Type: Neutral
Formula: C₂₀H₂₄N₂OS

SMILES:

S(CC(=O)N1CC(N(CC1)c1ccc(cc1)C)C)c1ccccc1

InChI:

InChI=1/C20H24N2OS/c1-16-8-10-18(11-9-16)22-13-12-21(14-17(22)2)20(23)15-24-19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.107 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -5.14458	SlogP: 3.82442	Reactive groups: 0

Topological Properties
Globularity: 0.0474638	Sterimol/B1: 2.35229	Sterimol/B2: 2.95798	Sterimol/B3: 4.37774
Sterimol/B4: 7.01506	Sterimol/L: 19.3268

Surface and Volume Properties
Accessible surface: 615.484	Positive charged surface: 384.155	Negative charged surface: 231.329	Volume: 345.875
Hydrophobic surface: 527.483	Hydrophilic surface: 88.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.