MMsINC Database Search


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MMsINC code: MMs01156614

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1CC(N(C(=O)C)C1c1cc(OC)c(OC)cc1)C(=O)NC1CC1

InChI:

InChI=1/C17H22N2O4S/c1-10(20)19-13(16(21)18-12-5-6-12)9-24-17(19)11-4-7-14(22-2)15(8-11)23-3/h4,7-8,12-13,17H,5-6,9H2,1-3H3,(H,18,21)/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.964 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.27954	SlogP: 2.0404	Reactive groups: 0

Topological Properties
Globularity: 0.091579	Sterimol/B1: 2.29192	Sterimol/B2: 3.40421	Sterimol/B3: 6.16029
Sterimol/B4: 6.71577	Sterimol/L: 16.9473

Surface and Volume Properties
Accessible surface: 600.319	Positive charged surface: 426.349	Negative charged surface: 173.971	Volume: 326.625
Hydrophobic surface: 445.629	Hydrophilic surface: 154.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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.