MMsINC Database Search


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MMsINC code: MMs00319134

Type: Tautomer
Formula: C₁₃H₁₃NS

SMILES:

s1c2c(cc1)C(NCC2)c1ccccc1

InChI:

InChI=1/C13H13NS/c1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13/h1-5,7,9,13-14H,6,8H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4915 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -2.88382	SlogP: 3.07867	Reactive groups: 0

Topological Properties
Globularity: 0.186234	Sterimol/B1: 3.27423	Sterimol/B2: 3.7172	Sterimol/B3: 4.08712
Sterimol/B4: 5.8406	Sterimol/L: 11.8682

Surface and Volume Properties
Accessible surface: 417.421	Positive charged surface: 236.508	Negative charged surface: 180.913	Volume: 214.375
Hydrophobic surface: 400.704	Hydrophilic surface: 16.717

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

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:

MMs00319133
ASINEX-ZINC04218667