MMsINC Database Search


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MMsINC code: MMs02700088

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(n1c2c(nc1C)cccc2)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C17H18N2O3S/c1-4-22-17-10-9-14(11-12(17)2)23(20,21)19-13(3)18-15-7-5-6-8-16(15)19/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7158 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -4.27589	SlogP: 3.28884	Reactive groups: 0

Topological Properties
Globularity: 0.0973661	Sterimol/B1: 3.081	Sterimol/B2: 3.62517	Sterimol/B3: 5.29393
Sterimol/B4: 6.76027	Sterimol/L: 14.7959

Surface and Volume Properties
Accessible surface: 559.424	Positive charged surface: 318.653	Negative charged surface: 240.771	Volume: 306.75
Hydrophobic surface: 461.156	Hydrophilic surface: 98.268

Pharmacophoric Properties
Hydrogen bond donors: 0	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.