MMsINC Database Search


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MMsINC code: MMs01886490

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

S=C1NC(=O)/C(=C\c2[nH]ccc2)/C(=O)N1c1cc(ccc1)C

InChI:

InChI=1/C16H13N3O2S/c1-10-4-2-6-12(8-10)19-15(21)13(14(20)18-16(19)22)9-11-5-3-7-17-11/h2-9,17H,1H3,(H,18,20,22)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6689 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -4.85231	SlogP: 2.15442	Reactive groups: 0

Topological Properties
Globularity: 0.134944	Sterimol/B1: 2.2099	Sterimol/B2: 3.50518	Sterimol/B3: 5.82882
Sterimol/B4: 7.31004	Sterimol/L: 12.9588

Surface and Volume Properties
Accessible surface: 521.765	Positive charged surface: 273.173	Negative charged surface: 248.593	Volume: 281.625
Hydrophobic surface: 344.55	Hydrophilic surface: 177.215

Pharmacophoric Properties
Hydrogen bond donors: 2	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.