MMsINC Database Search


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MMsINC code: MMs02150982

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NCCc1ncccc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C19H21N3O2S/c1-22(2)18-10-5-9-17-16(18)8-6-11-19(17)25(23,24)21-14-12-15-7-3-4-13-20-15/h3-11,13,21H,12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.415 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.7523	SlogP: 2.82177	Reactive groups: 0

Topological Properties
Globularity: 0.136943	Sterimol/B1: 2.46506	Sterimol/B2: 4.24434	Sterimol/B3: 5.77162
Sterimol/B4: 8.22397	Sterimol/L: 16.9654

Surface and Volume Properties
Accessible surface: 610.239	Positive charged surface: 399.779	Negative charged surface: 204.06	Volume: 336.625
Hydrophobic surface: 527.865	Hydrophilic surface: 82.374

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.