MMsINC Database Search


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MMsINC code: MMs03353816

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S1C(Cc2ccc(OC)cc2)C(=O)N=C1Nc1ncccc1

InChI:

InChI=1/C16H15N3O2S/c1-21-12-7-5-11(6-8-12)10-13-15(20)19-16(22-13)18-14-4-2-3-9-17-14/h2-9,13H,10H2,1H3,(H,17,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5045 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -4.1986	SlogP: 2.74277	Reactive groups: 0

Topological Properties
Globularity: 0.0218494	Sterimol/B1: 2.46998	Sterimol/B2: 3.44103	Sterimol/B3: 3.91505
Sterimol/B4: 5.47733	Sterimol/L: 18.8184

Surface and Volume Properties
Accessible surface: 555.215	Positive charged surface: 353.998	Negative charged surface: 201.216	Volume: 289.875
Hydrophobic surface: 420.328	Hydrophilic surface: 134.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.