MMsINC Database Search


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MMsINC code: MMs01010459

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C)CCC

InChI:

InChI=1/C17H19N3O2S/c1-3-9-23(21,22)19-15-6-4-5-14(11-15)16-12-20-8-7-13(2)10-17(20)18-16/h4-8,10-12,19H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6269 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.70826	SlogP: 3.5894	Reactive groups: 0

Topological Properties
Globularity: 0.0715287	Sterimol/B1: 2.25182	Sterimol/B2: 2.38044	Sterimol/B3: 6.04596
Sterimol/B4: 7.66997	Sterimol/L: 16.908

Surface and Volume Properties
Accessible surface: 593.652	Positive charged surface: 340.289	Negative charged surface: 253.364	Volume: 307.625
Hydrophobic surface: 461.136	Hydrophilic surface: 132.516

Pharmacophoric Properties
Hydrogen bond donors: 1	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.