MMsINC Database Search


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MMsINC code: MMs00727244

Type: Neutral
Formula: C₁₁H₁₈N₃S+

SMILES:

S=C(Nc1ccccc1)NCC[NH+](C)C

InChI:

InChI=1/C11H17N3S/c1-14(2)9-8-12-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,12,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6614 kcal/mol

Physical Properties
Molecular Weight: 224.352 g/mol	logS: -2.51833	SlogP: 0.1175	Reactive groups: 0

Topological Properties
Globularity: 0.0213592	Sterimol/B1: 2.71078	Sterimol/B2: 3.05294	Sterimol/B3: 3.59816
Sterimol/B4: 5.30688	Sterimol/L: 16.3335

Surface and Volume Properties
Accessible surface: 485.285	Positive charged surface: 341.276	Negative charged surface: 144.009	Volume: 238.5
Hydrophobic surface: 335.439	Hydrophilic surface: 149.846

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00727245
CHEMBRIDGE-ZINC02853444