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APOLLO-ZINC02390002

MMsINC code: MMs00052213

Type: Tautomer
Formula: C₁₁H₁₆N₂S

SMILES:

S(C)c1ccccc1N1CCNCC1

InChI:

InChI=1/C11H16N2S/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.648 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -2.24947	SlogP: 1.8181	Reactive groups: 0

Topological Properties
Globularity: 0.146765	Sterimol/B1: 2.57235	Sterimol/B2: 3.54092	Sterimol/B3: 3.63284
Sterimol/B4: 7.57237	Sterimol/L: 11.1887

Surface and Volume Properties
Accessible surface: 418.066	Positive charged surface: 297.105	Negative charged surface: 120.961	Volume: 213.375
Hydrophobic surface: 345.23	Hydrophilic surface: 72.836

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

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Parent related molecule:

MMs00052212
APOLLO-ZINC02390002