MMsINC Database Search


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MMsINC code: MMs02284303

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)C1=Cc2c(OC1=O)cc(O)cc2)N(CC)CC

InChI:

InChI=1/C20H20N2O3S/c1-3-22(4-2)20(26)21-15-8-5-13(6-9-15)17-11-14-7-10-16(23)12-18(14)25-19(17)24/h5-12,23H,3-4H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.267 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -6.23186	SlogP: 3.8904	Reactive groups: 0

Topological Properties
Globularity: 0.0464483	Sterimol/B1: 2.15308	Sterimol/B2: 3.94427	Sterimol/B3: 3.98669
Sterimol/B4: 6.68236	Sterimol/L: 19.2816

Surface and Volume Properties
Accessible surface: 630.645	Positive charged surface: 372.407	Negative charged surface: 258.238	Volume: 345.875
Hydrophobic surface: 429.889	Hydrophilic surface: 200.756

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

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.