MMsINC Database Search


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MMsINC code: MMs00243938

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1nc2c(cc1C#N)cc1OCCOc1c2

InChI:

InChI=1/C21H17N3O3S/c1-13-3-2-4-16(7-13)23-20(25)12-28-21-15(11-22)8-14-9-18-19(10-17(14)24-21)27-6-5-26-18/h2-4,7-10H,5-6,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.003 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -6.37696	SlogP: 3.9169	Reactive groups: 0

Topological Properties
Globularity: 0.0151888	Sterimol/B1: 2.35571	Sterimol/B2: 3.16198	Sterimol/B3: 3.9527
Sterimol/B4: 9.65692	Sterimol/L: 20.0866

Surface and Volume Properties
Accessible surface: 661.268	Positive charged surface: 406.591	Negative charged surface: 249.008	Volume: 356.875
Hydrophobic surface: 480.344	Hydrophilic surface: 180.924

Pharmacophoric Properties
Hydrogen bond donors: 1	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.