MMsINC Database Search


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MMsINC code: MMs00998038

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C19H21N3O2S/c1-15-7-6-10-21-14-18(20-19(15)21)16-8-5-9-17(13-16)25(23,24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1907 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.69556	SlogP: 3.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0439429	Sterimol/B1: 2.25581	Sterimol/B2: 3.55463	Sterimol/B3: 4.11769
Sterimol/B4: 9.03001	Sterimol/L: 17.1162

Surface and Volume Properties
Accessible surface: 610.371	Positive charged surface: 368.344	Negative charged surface: 242.027	Volume: 335.625
Hydrophobic surface: 534.334	Hydrophilic surface: 76.037

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.