MMsINC Database Search


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MMsINC code: MMs02599675

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

S\C(=N/N=C\c1cc(Oc2ccccc2)ccc1)\N

InChI:

InChI=1/C14H13N3OS/c15-14(19)17-16-10-11-5-4-8-13(9-11)18-12-6-2-1-3-7-12/h1-10H,(H3,15,17,19)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9291 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -4.79814	SlogP: 3.0573	Reactive groups: 0

Topological Properties
Globularity: 0.103812	Sterimol/B1: 2.87139	Sterimol/B2: 4.09979	Sterimol/B3: 4.49006
Sterimol/B4: 7.08304	Sterimol/L: 13.3518

Surface and Volume Properties
Accessible surface: 500.252	Positive charged surface: 281.582	Negative charged surface: 218.67	Volume: 256.5
Hydrophobic surface: 345.487	Hydrophilic surface: 154.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.