MMsINC Database Search


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MMsINC code: MMs03060851

Type: Ionized
Formula: C₁₂H₂₁N₂S+

SMILES:

s1c(ccc1CC)C([NH+]1CCNCC1)C

InChI:

InChI=1/C12H20N2S/c1-3-11-4-5-12(15-11)10(2)14-8-6-13-7-9-14/h4-5,10,13H,3,6-9H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1937 kcal/mol

Physical Properties
Molecular Weight: 225.38 g/mol	logS: -1.79676	SlogP: 0.95507	Reactive groups: 0

Topological Properties
Globularity: 0.128217	Sterimol/B1: 2.79705	Sterimol/B2: 2.86139	Sterimol/B3: 4.34486
Sterimol/B4: 6.53052	Sterimol/L: 13.1938

Surface and Volume Properties
Accessible surface: 466.411	Positive charged surface: 364.806	Negative charged surface: 101.604	Volume: 242.125
Hydrophobic surface: 384.171	Hydrophilic surface: 82.24

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:

MMs03060850
PUBCHEM-ZINC03730588