MMsINC Database Search


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MMsINC code: MMs03505443

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1oc3c(n1)cccc3)cc(cc2)C

InChI:

InChI=1/C17H13N3O2S2/c1-10-6-7-14-12(8-10)18-16(24-14)20-15(21)9-23-17-19-11-4-2-3-5-13(11)22-17/h2-8H,9H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2339 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -7.39523	SlogP: 4.47672	Reactive groups: 0

Topological Properties
Globularity: 0.00245237	Sterimol/B1: 2.37417	Sterimol/B2: 2.51216	Sterimol/B3: 2.87002
Sterimol/B4: 5.43435	Sterimol/L: 21.4727

Surface and Volume Properties
Accessible surface: 607.293	Positive charged surface: 325.935	Negative charged surface: 281.359	Volume: 310.375
Hydrophobic surface: 441.082	Hydrophilic surface: 166.211

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.