MMsINC Database Search


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MMsINC code: MMs02811852

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C19H21N3O2S/c1-15-9-12-22(13-10-15)25(23,24)17-7-5-16(6-8-17)18-14-21-11-3-2-4-19(21)20-18/h2-8,11,14-15H,9-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0464 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.19383	SlogP: 3.4682	Reactive groups: 0

Topological Properties
Globularity: 0.0489617	Sterimol/B1: 2.21471	Sterimol/B2: 3.8369	Sterimol/B3: 4.05067
Sterimol/B4: 5.71026	Sterimol/L: 19.2008

Surface and Volume Properties
Accessible surface: 603.565	Positive charged surface: 357.872	Negative charged surface: 245.693	Volume: 333.625
Hydrophobic surface: 502.38	Hydrophilic surface: 101.185

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.