MMsINC Database Search


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MMsINC code: MMs01593219

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1)CCC)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H20N2O4S/c1-4-5-12-13(16(21)23-3)14(19-17(24)18-12)10-6-8-11(9-7-10)15(20)22-2/h6-9,14H,4-5H2,1-3H3,(H2,18,19,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9377 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -4.83292	SlogP: 2.3147	Reactive groups: 0

Topological Properties
Globularity: 0.205072	Sterimol/B1: 2.49061	Sterimol/B2: 3.18831	Sterimol/B3: 6.25717
Sterimol/B4: 8.88493	Sterimol/L: 15.3405

Surface and Volume Properties
Accessible surface: 595.578	Positive charged surface: 385.824	Negative charged surface: 209.755	Volume: 323.125
Hydrophobic surface: 395.794	Hydrophilic surface: 199.784

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.