MMsINC Database Search


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MMsINC code: MMs03031200

Type: Ionized
Formula: C₂₀H₂₆NOS+

SMILES:

S1Cc2c(cccc2)C(OCC[NH+](CC)CC)c2c1cccc2

InChI:

InChI=1/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9517 kcal/mol

Physical Properties
Molecular Weight: 328.5 g/mol	logS: -4.9407	SlogP: 3.6849	Reactive groups: 0

Topological Properties
Globularity: 0.152625	Sterimol/B1: 3.72344	Sterimol/B2: 4.11511	Sterimol/B3: 5.51579
Sterimol/B4: 6.98455	Sterimol/L: 13.0651

Surface and Volume Properties
Accessible surface: 564.79	Positive charged surface: 383.635	Negative charged surface: 181.155	Volume: 345.75
Hydrophobic surface: 473.547	Hydrophilic surface: 91.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03031199
PUBCHEM-ZINC03640772