MMsINC Database Search


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MMsINC code: MMs00583220

Type: Neutral
Formula: C₁₃H₁₂N₄O₂S₂

SMILES:

s1c2c(nc1SCCn1c(ncc1[N+](=O)[O-])C)cccc2

InChI:

InChI=1/C13H12N4O2S2/c1-9-14-8-12(17(18)19)16(9)6-7-20-13-15-10-4-2-3-5-11(10)21-13/h2-5,8H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.574 kcal/mol

Physical Properties
Molecular Weight: 320.397 g/mol	logS: -5.07948	SlogP: 3.76812	Reactive groups: 0

Topological Properties
Globularity: 0.0918121	Sterimol/B1: 2.05809	Sterimol/B2: 3.60051	Sterimol/B3: 4.67457
Sterimol/B4: 7.76348	Sterimol/L: 15.6756

Surface and Volume Properties
Accessible surface: 530.4	Positive charged surface: 257.051	Negative charged surface: 273.348	Volume: 271.25
Hydrophobic surface: 370.382	Hydrophilic surface: 160.018

Pharmacophoric Properties
Hydrogen bond donors: 0	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.