MMsINC Database Search


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MMsINC code: MMs00059212

Type: Ionized
Formula: C₁₈H₂₁N₂OS+

SMILES:

S1c2c(N(c3c1cccc3)C(=O)C[NH+](CC)CC)cccc2

InChI:

InChI=1/C18H20N2OS/c1-3-19(4-2)13-18(21)20-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)20/h5-12H,3-4,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3979 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -4.43681	SlogP: 2.7406	Reactive groups: 0

Topological Properties
Globularity: 0.169087	Sterimol/B1: 2.89422	Sterimol/B2: 4.90486	Sterimol/B3: 5.13812
Sterimol/B4: 7.15529	Sterimol/L: 13.7813

Surface and Volume Properties
Accessible surface: 554.168	Positive charged surface: 340.116	Negative charged surface: 214.052	Volume: 315.25
Hydrophobic surface: 449.213	Hydrophilic surface: 104.955

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

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:

MMs00059211
ASINEX-ZINC00000214