MMsINC Database Search


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MMsINC code: MMs00180938

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1)c1ccccc1)c1ccccc1OC

InChI:

InChI=1/C20H20N2O3S/c1-3-25-19(23)16-17(13-9-5-4-6-10-13)21-20(26)22-18(16)14-11-7-8-12-15(14)24-2/h4-12,18H,3H2,1-2H3,(H2,21,22,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4016 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.87233	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.225518	Sterimol/B1: 2.56714	Sterimol/B2: 3.05317	Sterimol/B3: 5.69062
Sterimol/B4: 11.0794	Sterimol/L: 13.5567

Surface and Volume Properties
Accessible surface: 587.468	Positive charged surface: 350.138	Negative charged surface: 237.329	Volume: 346.125
Hydrophobic surface: 434.213	Hydrophilic surface: 153.255

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.