MMsINC Database Search


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MMsINC code: MMs01746092

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)-c1nc2n(C=C(C=C2)C)c1

InChI:

InChI=1/C18H19N3O2S/c1-14-7-8-18-19-17(13-20(18)12-14)15-5-4-6-16(11-15)24(22,23)21-9-2-3-10-21/h4-8,11-13H,2-3,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3876 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.49379	SlogP: 3.2222	Reactive groups: 0

Topological Properties
Globularity: 0.0538093	Sterimol/B1: 3.19304	Sterimol/B2: 3.86726	Sterimol/B3: 4.99399
Sterimol/B4: 6.18054	Sterimol/L: 16.9883

Surface and Volume Properties
Accessible surface: 584.564	Positive charged surface: 347.003	Negative charged surface: 237.561	Volume: 319.25
Hydrophobic surface: 498.488	Hydrophilic surface: 86.076

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.