MMsINC Database Search


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MMsINC code: MMs00427629

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)NC(C)c1onc(n1)-c1ccccc1C

InChI:

InChI=1/C16H15N3O2S/c1-10-6-3-4-7-12(10)14-18-16(21-19-14)11(2)17-15(20)13-8-5-9-22-13/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)=75.921 kcal/mol

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

Topological Properties
Globularity: 0.0711902	Sterimol/B1: 2.64218	Sterimol/B2: 3.09178	Sterimol/B3: 4.71995
Sterimol/B4: 6.32169	Sterimol/L: 17.7325

Surface and Volume Properties
Accessible surface: 558.681	Positive charged surface: 283.21	Negative charged surface: 275.471	Volume: 290
Hydrophobic surface: 465.233	Hydrophilic surface: 93.448

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.