MMsINC Database Search


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MMsINC code: MMs00976366

Type: Neutral
Formula: C₂₀H₂₈N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)N1CC(CC(C1)C)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H28N2O4S/c1-14-10-15(2)13-21(12-14)20(24)7-9-27(25,26)18-4-5-19-17(11-18)6-8-22(19)16(3)23/h4-5,11,14-15H,6-10,12-13H2,1-3H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1424 kcal/mol

Physical Properties
Molecular Weight: 392.52 g/mol	logS: -2.91909	SlogP: 2.26387	Reactive groups: 0

Topological Properties
Globularity: 0.0495788	Sterimol/B1: 2.30068	Sterimol/B2: 3.54751	Sterimol/B3: 4.71527
Sterimol/B4: 7.38596	Sterimol/L: 19.8017

Surface and Volume Properties
Accessible surface: 669.996	Positive charged surface: 447.927	Negative charged surface: 222.069	Volume: 371.625
Hydrophobic surface: 505.269	Hydrophilic surface: 164.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.