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MMsINC code: MMs02279296

Type: Neutral
Formula: C₁₀H₁₃N₂S+

SMILES:

S(C)c1[nH+]c2cc(C)c(cc2[nH]1)C

InChI:

InChI=1/C10H12N2S/c1-6-4-8-9(5-7(6)2)12-10(11-8)13-3/h4-5H,1-3H3,(H,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.91189 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: -4.35117	SlogP: 2.32074	Reactive groups: 0

Topological Properties
Globularity: 0.0473877	Sterimol/B1: 2.46559	Sterimol/B2: 2.56722	Sterimol/B3: 3.44334
Sterimol/B4: 5.53121	Sterimol/L: 12.7567

Surface and Volume Properties
Accessible surface: 402.963	Positive charged surface: 249.139	Negative charged surface: 153.824	Volume: 194.625
Hydrophobic surface: 290.872	Hydrophilic surface: 112.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs02279297
NCID-ZINC01635565