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MMsINC code: MMs02166048

Type: Tautomer
Formula: C₁₃H₂₂N₂S+2

SMILES:

S(Cc1cc(C)c(cc1)C)C1[NH2+]C(C[NH2+]1)C

InChI:

InChI=1/C13H20N2S/c1-9-4-5-12(6-10(9)2)8-16-13-14-7-11(3)15-13/h4-6,11,13-15H,7-8H2,1-3H3/p+2/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7716 kcal/mol

Physical Properties
Molecular Weight: 238.399 g/mol	logS: -2.6958	SlogP: 0.61554	Reactive groups: 0

Topological Properties
Globularity: 0.0558344	Sterimol/B1: 3.19069	Sterimol/B2: 3.39659	Sterimol/B3: 4.12329
Sterimol/B4: 5.05218	Sterimol/L: 14.6924

Surface and Volume Properties
Accessible surface: 492.411	Positive charged surface: 343.916	Negative charged surface: 148.495	Volume: 254.75
Hydrophobic surface: 368.362	Hydrophilic surface: 124.049

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

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:

Parent related molecule:

MMs02166047
MAYBRIDGE-ZINC04323608