MMsINC Database Search


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MMsINC code: MMs00112502

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C18H18N2O3S/c1-2-23-17-10-11-18(16-9-4-3-8-15(16)17)24(21,22)20-13-14-7-5-6-12-19-14/h3-12,20H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4315 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.14101	SlogP: 3.3784	Reactive groups: 0

Topological Properties
Globularity: 0.127149	Sterimol/B1: 2.82243	Sterimol/B2: 2.8855	Sterimol/B3: 6.63165
Sterimol/B4: 6.76604	Sterimol/L: 17.0006

Surface and Volume Properties
Accessible surface: 584.938	Positive charged surface: 345.509	Negative charged surface: 231.577	Volume: 315.5
Hydrophobic surface: 469.102	Hydrophilic surface: 115.836

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.