MMsINC Database Search


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MMsINC code: MMs00399863

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(CC(OC)=O)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C16H15N3O2S/c1-10-3-5-12-13(7-10)19-16(18-12)11-4-6-14(17-8-11)22-9-15(20)21-2/h3-8H,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.698 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -5.44685	SlogP: 3.19842	Reactive groups: 1

Topological Properties
Globularity: 0.00466409	Sterimol/B1: 2.3782	Sterimol/B2: 2.40949	Sterimol/B3: 2.51232
Sterimol/B4: 6.57745	Sterimol/L: 19.8387

Surface and Volume Properties
Accessible surface: 576.328	Positive charged surface: 373.436	Negative charged surface: 202.893	Volume: 291.75
Hydrophobic surface: 455.101	Hydrophilic surface: 121.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.