MMsINC Database Search


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MMsINC code: MMs01294709

Type: Neutral
Formula: C₁₂H₁₀N₄O₃S

SMILES:

S=C(Nc1ccccc1)N\N=C\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H10N4O3S/c17-16(18)11-7-6-10(19-11)8-13-15-12(20)14-9-4-2-1-3-5-9/h1-8H,(H2,14,15,20)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.073 kcal/mol

Physical Properties
Molecular Weight: 290.303 g/mol	logS: -5.32346	SlogP: 2.5083	Reactive groups: 0

Topological Properties
Globularity: 0.0222574	Sterimol/B1: 2.76602	Sterimol/B2: 3.02921	Sterimol/B3: 4.27211
Sterimol/B4: 6.06035	Sterimol/L: 15.8942

Surface and Volume Properties
Accessible surface: 520.194	Positive charged surface: 241.038	Negative charged surface: 279.157	Volume: 247.75
Hydrophobic surface: 283.717	Hydrophilic surface: 236.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.