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MMsINC code: MMs02226926

Type: Neutral
Formula: C₁₁H₁₅N₂S₂-

SMILES:

S=C(Nc1ccccc1[S-])NCCCC

InChI:

InChI=1/C11H16N2S2/c1-2-3-8-12-11(15)13-9-6-4-5-7-10(9)14/h4-7,14H,2-3,8H2,1H3,(H2,12,13,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.61055 kcal/mol

Physical Properties
Molecular Weight: 239.387 g/mol	logS: -4.84081	SlogP: 2.6789	Reactive groups: 0

Topological Properties
Globularity: 0.0126275	Sterimol/B1: 2.37197	Sterimol/B2: 2.37552	Sterimol/B3: 4.51795
Sterimol/B4: 5.51375	Sterimol/L: 16.4263

Surface and Volume Properties
Accessible surface: 484.528	Positive charged surface: 257.832	Negative charged surface: 226.696	Volume: 240
Hydrophobic surface: 320.927	Hydrophilic surface: 163.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	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

MMs02226927
NCID-ZINC01565372