MMsINC Database Search


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MMsINC code: MMs03057076

Type: Ionized
Formula: C₁₈H₂₂NOS+

SMILES:

S(C)c1ccc(cc1)C1[NH2+]CCc2c1ccc(OCC)c2

InChI:

InChI=1/C18H21NOS/c1-3-20-15-6-9-17-14(12-15)10-11-19-18(17)13-4-7-16(21-2)8-5-13/h4-9,12,18-19H,3,10-11H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1796 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -4.45175	SlogP: 3.11157	Reactive groups: 0

Topological Properties
Globularity: 0.0852335	Sterimol/B1: 3.24352	Sterimol/B2: 3.32124	Sterimol/B3: 3.91566
Sterimol/B4: 8.58962	Sterimol/L: 16.1728

Surface and Volume Properties
Accessible surface: 578.221	Positive charged surface: 392.318	Negative charged surface: 185.902	Volume: 309.5
Hydrophobic surface: 472.335	Hydrophilic surface: 105.886

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:

MMs03057075
PUBCHEM-ZINC03723013