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MMsINC code: MMs03451723

Type: Ionized
Formula: C₁₇H₁₄N₆O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2nc(ccn2)-c2[n+]3c([nH]c2)cccc3)cc
1

InChI:

InChI=1/C17H13N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2-,18,19,21,22,24,25)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5411 kcal/mol

Physical Properties
Molecular Weight: 366.405 g/mol	logS: -5.3228	SlogP: 1.9256	Reactive groups: 0

Topological Properties
Globularity: 0.0221626	Sterimol/B1: 2.48695	Sterimol/B2: 2.91812	Sterimol/B3: 3.45378
Sterimol/B4: 7.92076	Sterimol/L: 18.2943

Surface and Volume Properties
Accessible surface: 601.235	Positive charged surface: 354.524	Negative charged surface: 246.711	Volume: 320.25
Hydrophobic surface: 374.802	Hydrophilic surface: 226.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 2
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:

MMs03451722
PUBCHEM-ZINC05933852