MMsINC Database Search


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MMsINC code: MMs00945590

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1OCC)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O3S/c1-2-27-20-11-7-6-10-18(20)24-28(25,26)16-12-13-17-19(14-16)23-21(22-17)15-8-4-3-5-9-15/h3-14,24H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7411 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.52967	SlogP: 4.4294	Reactive groups: 0

Topological Properties
Globularity: 0.183879	Sterimol/B1: 2.41667	Sterimol/B2: 4.95714	Sterimol/B3: 5.77992
Sterimol/B4: 8.36483	Sterimol/L: 17.184

Surface and Volume Properties
Accessible surface: 654.079	Positive charged surface: 371.32	Negative charged surface: 282.76	Volume: 358.875
Hydrophobic surface: 517.089	Hydrophilic surface: 136.99

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.