MMsINC Database Search


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MMsINC code: MMs00190369

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O4S/c1-13-7-9-15(10-8-13)26(23,24)21-18(19(22)25-2)11-14-12-20-17-6-4-3-5-16(14)17/h3-10,12,18,20-21H,11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5707 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.22422	SlogP: 2.53889	Reactive groups: 0

Topological Properties
Globularity: 0.111862	Sterimol/B1: 3.31086	Sterimol/B2: 3.60985	Sterimol/B3: 4.18641
Sterimol/B4: 6.92948	Sterimol/L: 15.9234

Surface and Volume Properties
Accessible surface: 593.196	Positive charged surface: 364.579	Negative charged surface: 226.038	Volume: 341
Hydrophobic surface: 474.335	Hydrophilic surface: 118.861

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.