MMsINC Database Search


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MMsINC code: MMs03178760

Type: Neutral
Formula: C₁₉H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC1OCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H28N2O5S/c1-2-25-16-5-7-18(8-6-16)27(23,24)21-11-9-15(10-12-21)19(22)20-14-17-4-3-13-26-17/h5-8,15,17H,2-4,9-14H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6862 kcal/mol

Physical Properties
Molecular Weight: 396.508 g/mol	logS: -2.85248	SlogP: 1.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0998836	Sterimol/B1: 2.11239	Sterimol/B2: 3.80361	Sterimol/B3: 4.61653
Sterimol/B4: 9.9978	Sterimol/L: 17.4372

Surface and Volume Properties
Accessible surface: 678.804	Positive charged surface: 484.545	Negative charged surface: 194.259	Volume: 372.5
Hydrophobic surface: 542.894	Hydrophilic surface: 135.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.