MMsINC Database Search


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MMsINC code: MMs02269034

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1c2c(nccc2)ccc1)c1ccc(N)cc1

InChI:

InChI=1/C15H13N3O2S/c16-11-6-8-12(9-7-11)21(19,20)18-15-5-1-4-14-13(15)3-2-10-17-14/h1-10,18H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8852 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.35614	SlogP: 2.6178	Reactive groups: 0

Topological Properties
Globularity: 0.327363	Sterimol/B1: 2.44333	Sterimol/B2: 3.01429	Sterimol/B3: 6.35891
Sterimol/B4: 7.04298	Sterimol/L: 12.2764

Surface and Volume Properties
Accessible surface: 491.164	Positive charged surface: 280.24	Negative charged surface: 207.16	Volume: 263.25
Hydrophobic surface: 333.92	Hydrophilic surface: 157.244

Pharmacophoric Properties
Hydrogen bond donors: 2	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.