MMsINC Database Search


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MMsINC code: MMs02816520

Type: Neutral
Formula: C₁₀H₇N₅O₂S₂

SMILES:

s1c2ncccc2nc1Sc1n(cnc1[N+](=O)[O-])C

InChI:

InChI=1/C10H7N5O2S2/c1-14-5-12-7(15(16)17)9(14)19-10-13-6-3-2-4-11-8(6)18-10/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.895 kcal/mol

Physical Properties
Molecular Weight: 293.331 g/mol	logS: -4.93433	SlogP: 2.8434	Reactive groups: 0

Topological Properties
Globularity: 0.110973	Sterimol/B1: 2.04652	Sterimol/B2: 3.71772	Sterimol/B3: 3.98627
Sterimol/B4: 7.84654	Sterimol/L: 13.2142

Surface and Volume Properties
Accessible surface: 460.505	Positive charged surface: 245.969	Negative charged surface: 214.535	Volume: 235
Hydrophobic surface: 303.717	Hydrophilic surface: 156.788

Pharmacophoric Properties
Hydrogen bond donors: 0	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.