MMsINC Database Search


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MMsINC code: MMs00853396

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

s1c2c(cc1C(=O)Nc1nccc(c1)C)c(O)nc1c2cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0798 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -5.07311	SlogP: 4.11082	Reactive groups: 0

Topological Properties
Globularity: 0.00281248	Sterimol/B1: 2.33696	Sterimol/B2: 2.51908	Sterimol/B3: 3.20116
Sterimol/B4: 7.10731	Sterimol/L: 18.0348

Surface and Volume Properties
Accessible surface: 563.42	Positive charged surface: 314.872	Negative charged surface: 238.267	Volume: 299.25
Hydrophobic surface: 424.115	Hydrophilic surface: 139.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.