MMsINC Database Search


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MMsINC code: MMs00974896

Type: Neutral
Formula: C₁₉H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(OC)cc1)c1c(noc1C)C

InChI:

InChI=1/C19H25N3O5S/c1-13-18(14(2)27-21-13)28(24,25)22-10-8-16(9-11-22)19(23)20-12-15-4-6-17(26-3)7-5-15/h4-7,16H,8-12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7132 kcal/mol

Physical Properties
Molecular Weight: 407.491 g/mol	logS: -2.87128	SlogP: 2.28354	Reactive groups: 0

Topological Properties
Globularity: 0.0411921	Sterimol/B1: 2.19208	Sterimol/B2: 3.81948	Sterimol/B3: 3.93004
Sterimol/B4: 8.21717	Sterimol/L: 19.698

Surface and Volume Properties
Accessible surface: 665.211	Positive charged surface: 421.447	Negative charged surface: 243.763	Volume: 369.625
Hydrophobic surface: 538.659	Hydrophilic surface: 126.552

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.