MMsINC Database Search


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MMsINC code: MMs02002852

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S₂

SMILES:

s1c2c(nc1NC(=O)c1cc3scnc3cc1)c(OC)ccc2C

InChI:

InChI=1/C17H13N3O2S2/c1-9-3-6-12(22-2)14-15(9)24-17(19-14)20-16(21)10-4-5-11-13(7-10)23-8-18-11/h3-8H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3899 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -5.53768	SlogP: 4.47532	Reactive groups: 0

Topological Properties
Globularity: 0.00412159	Sterimol/B1: 2.13618	Sterimol/B2: 2.38042	Sterimol/B3: 2.51191
Sterimol/B4: 8.79335	Sterimol/L: 18.1187

Surface and Volume Properties
Accessible surface: 584.421	Positive charged surface: 341.463	Negative charged surface: 242.957	Volume: 309.625
Hydrophobic surface: 452.461	Hydrophilic surface: 131.96

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.