MMsINC Database Search


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MMsINC code: MMs01045501

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S1(=O)(=O)Cc2c(n(nc2C(=O)NC(C)c2ccccc2)C)-c2c1cccc2

InChI:

InChI=1/C20H19N3O3S/c1-13(14-8-4-3-5-9-14)21-20(24)18-16-12-27(25,26)17-11-7-6-10-15(17)19(16)23(2)22-18/h3-11,13H,12H2,1-2H3,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.382 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.76736	SlogP: 3.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0481007	Sterimol/B1: 2.08453	Sterimol/B2: 3.77399	Sterimol/B3: 5.9706
Sterimol/B4: 6.46967	Sterimol/L: 18.1244

Surface and Volume Properties
Accessible surface: 621.051	Positive charged surface: 347.86	Negative charged surface: 273.192	Volume: 343.625
Hydrophobic surface: 475.608	Hydrophilic surface: 145.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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.