MMsINC Database Search


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MMsINC code: MMs01129892

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(CC(=O)c1ccc(OC)cc1)c1ncc(n1Cc1occc1)CO

InChI:

InChI=1/C18H18N2O4S/c1-23-15-6-4-13(5-7-15)17(22)12-25-18-19-9-14(11-21)20(18)10-16-3-2-8-24-16/h2-9,21H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2905 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.09929	SlogP: 3.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0401839	Sterimol/B1: 2.8746	Sterimol/B2: 4.1359	Sterimol/B3: 4.35451
Sterimol/B4: 6.68813	Sterimol/L: 17.9726

Surface and Volume Properties
Accessible surface: 619.164	Positive charged surface: 397.042	Negative charged surface: 222.122	Volume: 331.25
Hydrophobic surface: 462.184	Hydrophilic surface: 156.98

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.