MMsINC Database Search


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MMsINC code: MMs03537563

Type: Neutral
Formula: C₁₄H₁₆N₄O₂S+2

SMILES:

S(C[n+]1ccc(cc1)\C=N\O)C[n+]1ccc(cc1)\C=N\O

InChI:

InChI=1/C14H14N4O2S/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.448 kcal/mol

Physical Properties
Molecular Weight: 304.374 g/mol	logS: -0.44772	SlogP: 1.759	Reactive groups: 0

Topological Properties
Globularity: 0.0723053	Sterimol/B1: 2.46041	Sterimol/B2: 3.95998	Sterimol/B3: 4.03966
Sterimol/B4: 5.46105	Sterimol/L: 19.6401

Surface and Volume Properties
Accessible surface: 576.377	Positive charged surface: 409.133	Negative charged surface: 167.244	Volume: 285.75
Hydrophobic surface: 292.73	Hydrophilic surface: 283.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.