MMsINC Database Search


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MMsINC code: MMs03483280

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C(C)c1cccnc1)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O3S/c1-16(17-7-6-14-21-15-17)22(18-8-4-3-5-9-18)26(23,24)20-12-10-19(25-2)11-13-20/h3-16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.67 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -4.00965	SlogP: 4.1422	Reactive groups: 0

Topological Properties
Globularity: 0.116153	Sterimol/B1: 2.08522	Sterimol/B2: 4.13353	Sterimol/B3: 6.32932
Sterimol/B4: 7.22592	Sterimol/L: 16.907

Surface and Volume Properties
Accessible surface: 586.092	Positive charged surface: 366.667	Negative charged surface: 219.425	Volume: 342.625
Hydrophobic surface: 497.619	Hydrophilic surface: 88.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.