MMsINC Database Search


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MMsINC code: MMs02013830

Type: Neutral
Formula: C₂₀H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C20H30N2O4S/c1-14-9-15(2)11-22(10-14)27(24,25)19-7-5-18(6-8-19)20(23)21-12-16(3)26-17(4)13-21/h5-8,14-17H,9-13H2,1-4H3/t14-,15-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3701 kcal/mol

Physical Properties
Molecular Weight: 394.536 g/mol	logS: -3.44217	SlogP: 2.6026	Reactive groups: 0

Topological Properties
Globularity: 0.0997106	Sterimol/B1: 2.35329	Sterimol/B2: 4.67632	Sterimol/B3: 5.06978
Sterimol/B4: 6.68545	Sterimol/L: 17.2333

Surface and Volume Properties
Accessible surface: 635.811	Positive charged surface: 436.723	Negative charged surface: 199.088	Volume: 377.25
Hydrophobic surface: 463.161	Hydrophilic surface: 172.65

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

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.