MMsINC Database Search


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MMsINC code: MMs02756663

Type: Neutral
Formula: C₁₇H₁₃N₃O₃S

SMILES:

S1\C(=C\c2ncccc2)\C(=O)N(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C17H13N3O3S/c21-15(19-12-6-2-1-3-7-12)11-20-16(22)14(24-17(20)23)10-13-8-4-5-9-18-13/h1-10H,11H2,(H,19,21)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9926 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -3.87588	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0693371	Sterimol/B1: 2.62295	Sterimol/B2: 3.62214	Sterimol/B3: 5.0561
Sterimol/B4: 6.11427	Sterimol/L: 18.0518

Surface and Volume Properties
Accessible surface: 576.147	Positive charged surface: 314.463	Negative charged surface: 261.684	Volume: 299.625
Hydrophobic surface: 413.98	Hydrophilic surface: 162.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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.