MMsINC Database Search


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MMsINC code: MMs02468286

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

SC(C(NC(=O)C(=O)c1c2c([nH]c1)cccc2)C(OCC)=O)(C)C

InChI:

InChI=1/C17H20N2O4S/c1-4-23-16(22)14(17(2,3)24)19-15(21)13(20)11-9-18-12-8-6-5-7-10(11)12/h5-9,14,18,24H,4H2,1-3H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.638 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -4.53052	SlogP: 2.1069	Reactive groups: 1

Topological Properties
Globularity: 0.0605605	Sterimol/B1: 2.44725	Sterimol/B2: 3.19233	Sterimol/B3: 5.49163
Sterimol/B4: 5.57591	Sterimol/L: 18.5713

Surface and Volume Properties
Accessible surface: 583.701	Positive charged surface: 330.889	Negative charged surface: 247.377	Volume: 322.25
Hydrophobic surface: 367.063	Hydrophilic surface: 216.638

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.