MMsINC Database Search


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MMsINC code: MMs01462859

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N\N=C/1\c2c(N(C(C)C)C\1=O)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C19H21N3O3S/c1-12(2)22-16-8-6-5-7-15(16)18(19(22)23)20-21-26(24,25)17-11-13(3)9-10-14(17)4/h5-12,21H,1-4H3/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.982 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -5.34519	SlogP: 2.74104	Reactive groups: 0

Topological Properties
Globularity: 0.103274	Sterimol/B1: 4.24187	Sterimol/B2: 4.66201	Sterimol/B3: 4.6623
Sterimol/B4: 6.42858	Sterimol/L: 15.7742

Surface and Volume Properties
Accessible surface: 620.54	Positive charged surface: 343.354	Negative charged surface: 277.185	Volume: 344.625
Hydrophobic surface: 483.538	Hydrophilic surface: 137.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.