MMsINC Database Search


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MMsINC code: MMs01515401

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\1/c2c(N(CC(C)C)C/1=O)cccc2)c1ccccc1

InChI:

InChI=1/C18H19N3O3S/c1-13(2)12-21-16-11-7-6-10-15(16)17(18(21)22)19-20-25(23,24)14-8-4-3-5-9-14/h3-11,13,20H,12H2,1-2H3/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7966 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.78713	SlogP: 2.3718	Reactive groups: 0

Topological Properties
Globularity: 0.0692071	Sterimol/B1: 2.81453	Sterimol/B2: 3.39504	Sterimol/B3: 4.99908
Sterimol/B4: 8.25851	Sterimol/L: 15.8739

Surface and Volume Properties
Accessible surface: 601.091	Positive charged surface: 329.181	Negative charged surface: 271.911	Volume: 324.375
Hydrophobic surface: 444.25	Hydrophilic surface: 156.841

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.