MMsINC Database Search


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MMsINC code: MMs02033900

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H19N3O2S/c1-15(27)26-12-11-19-20(13-24)23(29-21(19)14-26)25-22(28)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-12,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.119 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -6.48148	SlogP: 4.71005	Reactive groups: 0

Topological Properties
Globularity: 0.0116441	Sterimol/B1: 2.09595	Sterimol/B2: 2.16564	Sterimol/B3: 4.3284
Sterimol/B4: 7.6625	Sterimol/L: 21.6178

Surface and Volume Properties
Accessible surface: 663.479	Positive charged surface: 350.715	Negative charged surface: 302.344	Volume: 375.375
Hydrophobic surface: 525.777	Hydrophilic surface: 137.702

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.