MMsINC Database Search


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MMsINC code: MMs02096019

Type: Neutral
Formula: C₈H₇N₃S₂

SMILES:

s1nnc(C)c1Sc1ncccc1

InChI:

InChI=1/C8H7N3S2/c1-6-8(13-11-10-6)12-7-4-2-3-5-9-7/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3229 kcal/mol

Physical Properties
Molecular Weight: 209.297 g/mol	logS: -2.60218	SlogP: 2.39272	Reactive groups: 0

Topological Properties
Globularity: 0.00865813	Sterimol/B1: 2.18443	Sterimol/B2: 2.51177	Sterimol/B3: 3.08621
Sterimol/B4: 5.38138	Sterimol/L: 12.2855

Surface and Volume Properties
Accessible surface: 375.996	Positive charged surface: 213.511	Negative charged surface: 162.485	Volume: 181.5
Hydrophobic surface: 316.371	Hydrophilic surface: 59.625

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.