MMsINC Database Search


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MMsINC code: MMs00259983

Type: Tautomer
Formula: C₁₉H₂₂N₂S+2

SMILES:

s1c2c([n+](CC)c1C\C(=[NH+]\Cc1ccccc1)\C)cccc2

InChI:

InChI=1/C19H21N2S/c1-3-21-17-11-7-8-12-18(17)22-19(21)13-15(2)20-14-16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3/q+1/p+1/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2699 kcal/mol

Physical Properties
Molecular Weight: 310.465 g/mol	logS: -4.31066	SlogP: 3.02567	Reactive groups: 0

Topological Properties
Globularity: 0.0607129	Sterimol/B1: 2.53028	Sterimol/B2: 3.43297	Sterimol/B3: 3.68893
Sterimol/B4: 7.95461	Sterimol/L: 17.7615

Surface and Volume Properties
Accessible surface: 578.121	Positive charged surface: 361.631	Negative charged surface: 216.49	Volume: 326.25
Hydrophobic surface: 527.026	Hydrophilic surface: 51.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00259981
ASINEX-ZINC01920996