MMsINC Database Search


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MMsINC code: MMs02170367

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=NC(=O)c1cccnc1Oc1ccccc1)(C)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O3S/c1-15-10-12-17(13-11-15)26(2,24)22-19(23)18-9-6-14-21-20(18)25-16-7-4-3-5-8-16/h3-14H,1-2H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.739 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.9312	SlogP: 4.58452	Reactive groups: 0

Topological Properties
Globularity: 0.0613042	Sterimol/B1: 3.65354	Sterimol/B2: 3.79064	Sterimol/B3: 5.12618
Sterimol/B4: 5.32542	Sterimol/L: 19.5899

Surface and Volume Properties
Accessible surface: 645.826	Positive charged surface: 375.392	Negative charged surface: 270.434	Volume: 341.5
Hydrophobic surface: 591.8	Hydrophilic surface: 54.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	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.