MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00467426

Type: Neutral
Formula: C₁₂H₁₅N₃OS₂

SMILES:

S1C(/[N+](/[O-])=C\c2cccnc2)C(N(C)C1=S)(C)C

InChI:

InChI=1/C12H15N3OS2/c1-12(2)10(18-11(17)14(12)3)15(16)8-9-5-4-6-13-7-9/h4-8,10H,1-3H3/b15-8-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.737 kcal/mol

Physical Properties
Molecular Weight: 281.404 g/mol	logS: -3.83122	SlogP: 2.079	Reactive groups: 0

Topological Properties
Globularity: 0.0968908	Sterimol/B1: 2.19364	Sterimol/B2: 3.41729	Sterimol/B3: 4.70557
Sterimol/B4: 6.48851	Sterimol/L: 14.297

Surface and Volume Properties
Accessible surface: 480.305	Positive charged surface: 275.113	Negative charged surface: 205.192	Volume: 259
Hydrophobic surface: 311.94	Hydrophilic surface: 168.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00467427
AURORAFEINCHEMIE-ZINC04083079