MMsINC Database Search


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MMsINC code: MMs01865785

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C19H21N3O3S/c1-14-11-22(12-15(2)25-14)26(23,24)17-7-5-6-16(10-17)18-13-21-9-4-3-8-19(21)20-18/h3-10,13-15H,11-12H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5779 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.87036	SlogP: 2.8455	Reactive groups: 0

Topological Properties
Globularity: 0.103359	Sterimol/B1: 2.03036	Sterimol/B2: 3.39254	Sterimol/B3: 5.7237
Sterimol/B4: 9.13104	Sterimol/L: 15.9691

Surface and Volume Properties
Accessible surface: 595.013	Positive charged surface: 352.225	Negative charged surface: 242.788	Volume: 342.5
Hydrophobic surface: 462.763	Hydrophilic surface: 132.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.