MMsINC Database Search


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MMsINC code: MMs03243395

Type: Neutral
Formula: C₁₆H₁₃N₅O₂S

SMILES:

S(Cc1oc(cn1)-c1ccccc1)c1nnc(n1N)-c1occc1

InChI:

InChI=1/C16H13N5O2S/c17-21-15(12-7-4-8-22-12)19-20-16(21)24-10-14-18-9-13(23-14)11-5-2-1-3-6-11/h1-9H,10,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6351 kcal/mol

Physical Properties
Molecular Weight: 339.379 g/mol	logS: -6.64899	SlogP: 3.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0307464	Sterimol/B1: 2.97755	Sterimol/B2: 3.00258	Sterimol/B3: 3.97448
Sterimol/B4: 5.31284	Sterimol/L: 20.5317

Surface and Volume Properties
Accessible surface: 598.432	Positive charged surface: 324.877	Negative charged surface: 273.555	Volume: 304.125
Hydrophobic surface: 427.726	Hydrophilic surface: 170.706

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.