MMsINC Database Search


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MMsINC code: MMs00342027

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S₂

SMILES:

s1c2ncnc(SCC(=O)Nc3cc(O)ccc3)c2cc1C

InChI:

InChI=1/C15H13N3O2S2/c1-9-5-12-14(16-8-17-15(12)22-9)21-7-13(20)18-10-3-2-4-11(19)6-10/h2-6,8,19H,7H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7428 kcal/mol

Physical Properties
Molecular Weight: 331.42 g/mol	logS: -5.8332	SlogP: 3.43612	Reactive groups: 0

Topological Properties
Globularity: 0.0130396	Sterimol/B1: 2.29563	Sterimol/B2: 2.63117	Sterimol/B3: 3.06323
Sterimol/B4: 7.87109	Sterimol/L: 18.0564

Surface and Volume Properties
Accessible surface: 558.47	Positive charged surface: 319.744	Negative charged surface: 233.133	Volume: 289.875
Hydrophobic surface: 366.766	Hydrophilic surface: 191.704

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.