MMsINC Database Search


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MMsINC code: MMs01751802

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C18H19N3O2S/c22-24(23,21-11-3-1-4-12-21)16-8-6-7-15(13-16)17-14-20-10-5-2-9-18(20)19-17/h2,5-10,13-14H,1,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8584 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.67861	SlogP: 3.2222	Reactive groups: 0

Topological Properties
Globularity: 0.0418166	Sterimol/B1: 2.55362	Sterimol/B2: 3.52878	Sterimol/B3: 4.11315
Sterimol/B4: 8.08322	Sterimol/L: 17.0516

Surface and Volume Properties
Accessible surface: 579.262	Positive charged surface: 338.402	Negative charged surface: 240.86	Volume: 317.875
Hydrophobic surface: 496.38	Hydrophilic surface: 82.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.