MMsINC Database Search


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MMsINC code: MMs03060847

Type: Ionized
Formula: C₁₅H₂₁N₂S₂+

SMILES:

s1c(ccc1CC)C([NH+]1CCNCC1)c1ccsc1

InChI:

InChI=1/C15H20N2S2/c1-2-13-3-4-14(19-13)15(12-5-10-18-11-12)17-8-6-16-7-9-17/h3-5,10-11,15-16H,2,6-9H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8995 kcal/mol

Physical Properties
Molecular Weight: 293.479 g/mol	logS: -2.8912	SlogP: 2.04497	Reactive groups: 0

Topological Properties
Globularity: 0.153291	Sterimol/B1: 3.54188	Sterimol/B2: 4.20379	Sterimol/B3: 4.57462
Sterimol/B4: 7.70182	Sterimol/L: 13.3562

Surface and Volume Properties
Accessible surface: 533.229	Positive charged surface: 360.222	Negative charged surface: 173.007	Volume: 292.125
Hydrophobic surface: 469.197	Hydrophilic surface: 64.032

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:

MMs03060846
PUBCHEM-ZINC03730584