MMsINC Database Search


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MMsINC code: MMs00059479

Type: Tautomer
Formula: C₁₃H₁₄N₂S

SMILES:

S1CCn2cc(nc12)-c1ccc(cc1)CC

InChI:

InChI=1/C13H14N2S/c1-2-10-3-5-11(6-4-10)12-9-15-7-8-16-13(15)14-12/h3-6,9H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.703 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -5.03941	SlogP: 3.48457	Reactive groups: 0

Topological Properties
Globularity: 0.0271878	Sterimol/B1: 2.03326	Sterimol/B2: 3.43895	Sterimol/B3: 3.45686
Sterimol/B4: 4.19458	Sterimol/L: 15.6255

Surface and Volume Properties
Accessible surface: 461.549	Positive charged surface: 284.924	Negative charged surface: 176.625	Volume: 229.25
Hydrophobic surface: 345.31	Hydrophilic surface: 116.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00059478
ASINEX-ZINC00027925