MMsINC Database Search


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MMsINC code: MMs00799467

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C18H13N3O2S/c1-11-10-12(18-21-16-14(23-18)4-2-8-19-16)6-7-13(11)20-17(22)15-5-3-9-24-15/h2-10H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.796 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -7.08916	SlogP: 4.51202	Reactive groups: 0

Topological Properties
Globularity: 0.00544049	Sterimol/B1: 2.13655	Sterimol/B2: 2.33357	Sterimol/B3: 2.87944
Sterimol/B4: 6.99658	Sterimol/L: 19.5204

Surface and Volume Properties
Accessible surface: 571.45	Positive charged surface: 307.862	Negative charged surface: 263.588	Volume: 302.625
Hydrophobic surface: 479.549	Hydrophilic surface: 91.901

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.