MMsINC Database Search


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MMsINC code: MMs02304355

Type: Neutral
Formula: C₁₀H₁₃N₂S₂+

SMILES:

s1c2c(nc1SC[NH+](C)C)cccc2

InChI:

InChI=1/C10H12N2S2/c1-12(2)7-13-10-11-8-5-3-4-6-9(8)14-10/h3-6H,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.76507 kcal/mol

Physical Properties
Molecular Weight: 225.36 g/mol	logS: -3.27213	SlogP: 1.4904	Reactive groups: 0

Topological Properties
Globularity: 0.0831723	Sterimol/B1: 2.11702	Sterimol/B2: 3.77641	Sterimol/B3: 4.57432
Sterimol/B4: 4.95703	Sterimol/L: 12.5191

Surface and Volume Properties
Accessible surface: 422.602	Positive charged surface: 268.746	Negative charged surface: 153.855	Volume: 212.75
Hydrophobic surface: 324.496	Hydrophilic surface: 98.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02304356
NCID-ZINC01668252