MMsINC Database Search


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MMsINC code: MMs00293820

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1N1CC(OC(C1)C)C

InChI:

InChI=1/C17H20N2O3S/c1-11-9-19(10-12(2)22-11)17-18-16(20)15(23-17)8-13-4-6-14(21-3)7-5-13/h4-8,11-12H,9-10H2,1-3H3/b15-8-/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.424 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.07572	SlogP: 2.7747	Reactive groups: 0

Topological Properties
Globularity: 0.0257478	Sterimol/B1: 2.53396	Sterimol/B2: 3.82127	Sterimol/B3: 5.4197
Sterimol/B4: 5.8979	Sterimol/L: 16.4376

Surface and Volume Properties
Accessible surface: 585.521	Positive charged surface: 399.653	Negative charged surface: 185.868	Volume: 311.25
Hydrophobic surface: 430.6	Hydrophilic surface: 154.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.