MMsINC Database Search


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MMsINC code: MMs00977747

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(OC)cc1)c1c(noc1C)C

InChI:

InChI=1/C18H23N3O5S/c1-12-17(13(2)26-20-12)27(23,24)21-10-4-5-14(11-21)18(22)19-15-6-8-16(25-3)9-7-15/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5623 kcal/mol

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

Topological Properties
Globularity: 0.0643067	Sterimol/B1: 2.27642	Sterimol/B2: 3.71329	Sterimol/B3: 4.24856
Sterimol/B4: 8.15712	Sterimol/L: 18.9853

Surface and Volume Properties
Accessible surface: 612.945	Positive charged surface: 379.243	Negative charged surface: 233.701	Volume: 354
Hydrophobic surface: 494.327	Hydrophilic surface: 118.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.