MMsINC Database Search


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MMsINC code: MMs02611342

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

s1cc(cc1)-c1c2nc(ccc2cnc1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C21H17N3O2S/c1-26-19-5-3-2-4-14(19)11-23-21(25)18-7-6-15-10-22-12-17(20(15)24-18)16-8-9-27-13-16/h2-10,12-13H,11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5138 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -4.91274	SlogP: 4.5633	Reactive groups: 0

Topological Properties
Globularity: 0.154496	Sterimol/B1: 2.3613	Sterimol/B2: 5.22848	Sterimol/B3: 6.66137
Sterimol/B4: 7.22172	Sterimol/L: 14.8469

Surface and Volume Properties
Accessible surface: 602.595	Positive charged surface: 372.413	Negative charged surface: 225.494	Volume: 350.625
Hydrophobic surface: 524.694	Hydrophilic surface: 77.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.