MMsINC Database Search


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MMsINC code: MMs00974889

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(OC)ccc1)c1c(noc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6789 kcal/mol

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

Topological Properties
Globularity: 0.118061	Sterimol/B1: 2.16446	Sterimol/B2: 4.60653	Sterimol/B3: 4.66857
Sterimol/B4: 7.68705	Sterimol/L: 16.7029

Surface and Volume Properties
Accessible surface: 612.851	Positive charged surface: 383.895	Negative charged surface: 228.957	Volume: 349.625
Hydrophobic surface: 493.322	Hydrophilic surface: 119.529

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.