MMsINC Database Search


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MMsINC code: MMs01829322

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(CCCC)C=1NC(=O)C(C#N)C(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C19H21N3O2S/c1-3-5-10-25-19-15(12-21)17(14(11-20)18(23)22-19)13-8-6-7-9-16(13)24-4-2/h6-9,14,17H,3-5,10H2,1-2H3,(H,22,23)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8486 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.17769	SlogP: 3.70697	Reactive groups: 0

Topological Properties
Globularity: 0.0900654	Sterimol/B1: 3.791	Sterimol/B2: 5.38057	Sterimol/B3: 5.57328
Sterimol/B4: 5.7965	Sterimol/L: 18.4062

Surface and Volume Properties
Accessible surface: 637.006	Positive charged surface: 368.835	Negative charged surface: 268.171	Volume: 344.5
Hydrophobic surface: 386.608	Hydrophilic surface: 250.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.