MMsINC Database Search


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MMsINC code: MMs02256947

Type: Ionized
Formula: C₁₈H₂₁N₂OS+

SMILES:

S1c2c(Nc3c1cccc3)cc(cc2)C(=O)C[NH+](CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2523 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -4.44208	SlogP: 3.0022	Reactive groups: 0

Topological Properties
Globularity: 0.0481972	Sterimol/B1: 2.10512	Sterimol/B2: 2.50002	Sterimol/B3: 4.93653
Sterimol/B4: 6.84434	Sterimol/L: 17.5885

Surface and Volume Properties
Accessible surface: 578.12	Positive charged surface: 360.172	Negative charged surface: 217.948	Volume: 316
Hydrophobic surface: 448.087	Hydrophilic surface: 130.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02256946
NCID-ZINC01604469