MMsINC Database Search


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MMsINC code: MMs01750769

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1cc(O)ccc1

InChI:

InChI=1/C18H13N3O2S/c22-13-5-3-4-12(9-13)20-18-21-17(23)16(24-18)8-11-10-19-15-7-2-1-6-14(11)15/h1-10,19,22H,(H,20,21,23)/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2778 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -4.93724	SlogP: 3.9559	Reactive groups: 0

Topological Properties
Globularity: 0.0121436	Sterimol/B1: 2.18394	Sterimol/B2: 3.1711	Sterimol/B3: 3.4442
Sterimol/B4: 5.33513	Sterimol/L: 18.8429

Surface and Volume Properties
Accessible surface: 562.344	Positive charged surface: 290.383	Negative charged surface: 266.714	Volume: 300.375
Hydrophobic surface: 355.077	Hydrophilic surface: 207.267

Pharmacophoric Properties
Hydrogen bond donors: 3	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.