MMsINC Database Search


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MMsINC code: MMs01636739

Type: Neutral
Formula: C₁₉H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N(CC(=O)NCCC)C)c1ccc(cc1)C

InChI:

InChI=1/C19H29N3O4S/c1-4-11-20-18(23)14-21(3)19(24)16-9-12-22(13-10-16)27(25,26)17-7-5-15(2)6-8-17/h5-8,16H,4,9-14H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0878 kcal/mol

Physical Properties
Molecular Weight: 395.524 g/mol	logS: -2.84935	SlogP: 1.38032	Reactive groups: 0

Topological Properties
Globularity: 0.050098	Sterimol/B1: 2.40859	Sterimol/B2: 3.54898	Sterimol/B3: 5.27993
Sterimol/B4: 5.8183	Sterimol/L: 22.6827

Surface and Volume Properties
Accessible surface: 680.312	Positive charged surface: 468.62	Negative charged surface: 211.692	Volume: 375.625
Hydrophobic surface: 533.112	Hydrophilic surface: 147.2

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.