MMsINC Database Search


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MMsINC code: MMs01013521

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1CC(NC(C)=C1C(OCC)=O)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C17H22N2O4S/c1-4-23-17(21)15-11(2)19-14(10-24-15)16(20)18-9-12-6-5-7-13(8-12)22-3/h5-8,14,19H,4,9-10H2,1-3H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.597 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.86871	SlogP: 2.0774	Reactive groups: 0

Topological Properties
Globularity: 0.0504509	Sterimol/B1: 3.4059	Sterimol/B2: 3.80016	Sterimol/B3: 4.26188
Sterimol/B4: 5.43127	Sterimol/L: 20.7535

Surface and Volume Properties
Accessible surface: 642.927	Positive charged surface: 428.637	Negative charged surface: 214.29	Volume: 329.25
Hydrophobic surface: 474.038	Hydrophilic surface: 168.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.