MMsINC Database Search


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MMsINC code: MMs00257918

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S1\C(=C/c2ccc(OCCC)cc2)\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C17H20N2O3S/c1-2-9-22-14-5-3-13(4-6-14)12-15-16(20)18-17(23-15)19-7-10-21-11-8-19/h3-6,12H,2,7-11H2,1H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8387 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.95028	SlogP: 2.7779	Reactive groups: 0

Topological Properties
Globularity: 0.0270731	Sterimol/B1: 2.41412	Sterimol/B2: 2.78299	Sterimol/B3: 3.66994
Sterimol/B4: 8.39735	Sterimol/L: 17.7377

Surface and Volume Properties
Accessible surface: 598.625	Positive charged surface: 418.91	Negative charged surface: 179.716	Volume: 313.125
Hydrophobic surface: 455.157	Hydrophilic surface: 143.468

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.