MMsINC Database Search


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MMsINC code: MMs00218094

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1c2nc3cc(ccc3cc2c(N)c1C(=O)NCc1ccc(OC)cc1)C

InChI:

InChI=1/C21H19N3O2S/c1-12-3-6-14-10-16-18(22)19(27-21(16)24-17(14)9-12)20(25)23-11-13-4-7-15(26-2)8-5-13/h3-10H,11,22H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5262 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -6.55048	SlogP: 4.54512	Reactive groups: 0

Topological Properties
Globularity: 0.0241434	Sterimol/B1: 2.404	Sterimol/B2: 3.50363	Sterimol/B3: 3.95092
Sterimol/B4: 8.01886	Sterimol/L: 20.4108

Surface and Volume Properties
Accessible surface: 650.664	Positive charged surface: 386.785	Negative charged surface: 253.524	Volume: 352.625
Hydrophobic surface: 523.776	Hydrophilic surface: 126.888

Pharmacophoric Properties
Hydrogen bond donors: 2	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.