MMsINC Database Search


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MMsINC code: MMs00226609

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S₂

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)Nc2cccnc2)C1=S

InChI:

InChI=1/C17H13N3O2S2/c21-15(19-13-7-4-8-18-10-13)11-20-16(22)14(24-17(20)23)9-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,21)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.996 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -4.97624	SlogP: 2.9215	Reactive groups: 0

Topological Properties
Globularity: 0.0682371	Sterimol/B1: 3.38026	Sterimol/B2: 4.07948	Sterimol/B3: 4.55287
Sterimol/B4: 5.44985	Sterimol/L: 18.0278

Surface and Volume Properties
Accessible surface: 584.892	Positive charged surface: 314.204	Negative charged surface: 270.688	Volume: 311.625
Hydrophobic surface: 398.854	Hydrophilic surface: 186.038

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.