MMsINC Database Search


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MMsINC code: MMs03060715

Type: Ionized
Formula: C₁₁H₁₉N₂S+

SMILES:

s1cccc1C([NH+]1CCNCC1)CC

InChI:

InChI=1/C11H18N2S/c1-2-10(11-4-3-9-14-11)13-7-5-12-6-8-13/h3-4,9-10,12H,2,5-8H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7212 kcal/mol

Physical Properties
Molecular Weight: 211.353 g/mol	logS: -1.48337	SlogP: 0.7828	Reactive groups: 0

Topological Properties
Globularity: 0.14979	Sterimol/B1: 2.51483	Sterimol/B2: 3.2376	Sterimol/B3: 3.96656
Sterimol/B4: 6.63031	Sterimol/L: 11.3779

Surface and Volume Properties
Accessible surface: 429.711	Positive charged surface: 317.007	Negative charged surface: 112.704	Volume: 224.75
Hydrophobic surface: 368.146	Hydrophilic surface: 61.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03060714
PUBCHEM-ZINC03730408