MMsINC Database Search


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MMsINC code: MMs01891431

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

S1\C(=C\c2ccncc2)\C(=O)N=C1Nc1ccc(cc1)C

InChI:

InChI=1/C16H13N3OS/c1-11-2-4-13(5-3-11)18-16-19-15(20)14(21-16)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.616 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -4.22507	SlogP: 3.47242	Reactive groups: 0

Topological Properties
Globularity: 0.00790222	Sterimol/B1: 2.28089	Sterimol/B2: 2.8289	Sterimol/B3: 3.98872
Sterimol/B4: 4.90317	Sterimol/L: 17.9299

Surface and Volume Properties
Accessible surface: 526.764	Positive charged surface: 312.696	Negative charged surface: 214.068	Volume: 273.75
Hydrophobic surface: 398.895	Hydrophilic surface: 127.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.