MMsINC Database Search


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MMsINC code: MMs00398237

Type: Neutral
Formula: C₁₈H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CNCCCOCC)c1ccc(cc1)C

InChI:

InChI=1/C18H29N3O4S/c1-3-25-14-4-9-19-15-18(22)20-10-12-21(13-11-20)26(23,24)17-7-5-16(2)6-8-17/h5-8,19H,3-4,9-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4948 kcal/mol

Physical Properties
Molecular Weight: 383.513 g/mol	logS: -2.42634	SlogP: 0.84412	Reactive groups: 0

Topological Properties
Globularity: 0.0394432	Sterimol/B1: 2.88084	Sterimol/B2: 4.0666	Sterimol/B3: 4.84563
Sterimol/B4: 6.54831	Sterimol/L: 22.7425

Surface and Volume Properties
Accessible surface: 698.297	Positive charged surface: 501.989	Negative charged surface: 196.309	Volume: 368.875
Hydrophobic surface: 564.162	Hydrophilic surface: 134.135

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