MMsINC Database Search


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MMsINC code: MMs00427584

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)NC(C)c1onc(n1)-c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O2S/c1-10-5-7-12(8-6-10)14-18-16(21-19-14)11(2)17-15(20)13-4-3-9-22-13/h3-9,11H,1-2H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.581 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -5.70556	SlogP: 3.69302	Reactive groups: 0

Topological Properties
Globularity: 0.0514159	Sterimol/B1: 2.83098	Sterimol/B2: 4.01882	Sterimol/B3: 4.27047
Sterimol/B4: 5.43388	Sterimol/L: 18.7049

Surface and Volume Properties
Accessible surface: 577.703	Positive charged surface: 285.284	Negative charged surface: 292.419	Volume: 289
Hydrophobic surface: 469.042	Hydrophilic surface: 108.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.