MMsINC Database Search


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MMsINC code: MMs00894296

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)N1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C19H28N2O4S/c1-15-2-8-18(9-3-15)26(23,24)20-14-16-4-6-17(7-5-16)19(22)21-10-12-25-13-11-21/h2-3,8-9,16-17,20H,4-7,10-14H2,1H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2585 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -2.84357	SlogP: 1.93852	Reactive groups: 0

Topological Properties
Globularity: 0.108485	Sterimol/B1: 2.28976	Sterimol/B2: 3.47017	Sterimol/B3: 4.3794
Sterimol/B4: 8.144	Sterimol/L: 16.0485

Surface and Volume Properties
Accessible surface: 640.918	Positive charged surface: 441.613	Negative charged surface: 199.305	Volume: 357.125
Hydrophobic surface: 533.496	Hydrophilic surface: 107.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.