MMsINC Database Search


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MMsINC code: MMs02794774

Type: Ionized
Formula: C₁₆H₁₃N₄O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2ncnc(c2)-c2ccccc2)cc1

InChI:

InChI=1/C16H13N4O2S/c17-23(21,22)14-8-6-13(7-9-14)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H2-,17,18,19,20,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0029 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.8655	SlogP: 2.8588	Reactive groups: 0

Topological Properties
Globularity: 0.0238795	Sterimol/B1: 3.24758	Sterimol/B2: 3.63551	Sterimol/B3: 3.80123
Sterimol/B4: 5.06463	Sterimol/L: 18.3204

Surface and Volume Properties
Accessible surface: 561.848	Positive charged surface: 281.08	Negative charged surface: 276.802	Volume: 291.875
Hydrophobic surface: 383.138	Hydrophilic surface: 178.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs02794773
PUBCHEM-ZINC01286918