MMsINC Database Search


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MMsINC code: MMs02140331

Type: Neutral
Formula: C₁₃H₂₀N₃S+

SMILES:

S(Cc1ccc(cc1)C)C=1NC[NH+](CN=1)CC

InChI:

InChI=1/C13H19N3S/c1-3-16-9-14-13(15-10-16)17-8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-54.4582 kcal/mol

Physical Properties
Molecular Weight: 250.39 g/mol	logS: -2.90809	SlogP: 1.27362	Reactive groups: 0

Topological Properties
Globularity: 0.0438161	Sterimol/B1: 2.08986	Sterimol/B2: 3.05183	Sterimol/B3: 3.39972
Sterimol/B4: 5.15561	Sterimol/L: 17.3269

Surface and Volume Properties
Accessible surface: 516.444	Positive charged surface: 364.958	Negative charged surface: 151.486	Volume: 258.75
Hydrophobic surface: 390.315	Hydrophilic surface: 126.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02140332
MAYBRIDGE-ZINC00144725