MMsINC Database Search


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MMsINC code: MMs03607748

Type: Neutral
Formula: C₁₀H₁₄N₃O₂S₂+

SMILES:

[SH+]=C(SC)N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C10H13N3O2S2/c1-6-9(15)8(7(5-14)3-11-6)4-12-13-10(16)17-2/h3-4,14-15H,5H2,1-2H3,(H,13,16)/p+1/b12-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4609 kcal/mol

Physical Properties
Molecular Weight: 272.373 g/mol	logS: -2.202	SlogP: 0.50742	Reactive groups: 0

Topological Properties
Globularity: 0.014897	Sterimol/B1: 1.969	Sterimol/B2: 2.46406	Sterimol/B3: 2.51725
Sterimol/B4: 8.4233	Sterimol/L: 14.8117

Surface and Volume Properties
Accessible surface: 484.22	Positive charged surface: 308.378	Negative charged surface: 175.841	Volume: 242.875
Hydrophobic surface: 261.817	Hydrophilic surface: 222.403

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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.