MMsINC Database Search


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MMsINC code: MMs01003134

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(OC)cc1)c1c(noc1C)C

InChI:

InChI=1/C18H23N3O5S/c1-12-17(13(2)26-20-12)27(23,24)21-10-8-14(9-11-21)18(22)19-15-4-6-16(25-3)7-5-15/h4-7,14H,8-11H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2183 kcal/mol

Physical Properties
Molecular Weight: 393.464 g/mol	logS: -2.92724	SlogP: 2.33944	Reactive groups: 0

Topological Properties
Globularity: 0.120125	Sterimol/B1: 2.19969	Sterimol/B2: 4.59888	Sterimol/B3: 4.79106
Sterimol/B4: 7.61597	Sterimol/L: 17.3848

Surface and Volume Properties
Accessible surface: 613.329	Positive charged surface: 384.504	Negative charged surface: 228.825	Volume: 350.125
Hydrophobic surface: 493.128	Hydrophilic surface: 120.201

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.