MMsINC Database Search


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MMsINC code: MMs00319111

Type: Tautomer
Formula: C₁₁H₁₁NS₂

SMILES:

s1cccc1C1NCCc2sccc12

InChI:

InChI=1/C11H11NS2/c1-2-10(13-6-1)11-8-4-7-14-9(8)3-5-12-11/h1-2,4,6-7,11-12H,3,5H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3876 kcal/mol

Physical Properties
Molecular Weight: 221.348 g/mol	logS: -2.69049	SlogP: 3.14017	Reactive groups: 0

Topological Properties
Globularity: 0.146742	Sterimol/B1: 3.20296	Sterimol/B2: 3.82313	Sterimol/B3: 3.86079
Sterimol/B4: 5.78216	Sterimol/L: 11.4258

Surface and Volume Properties
Accessible surface: 403.423	Positive charged surface: 209.19	Negative charged surface: 194.233	Volume: 203.125
Hydrophobic surface: 386.523	Hydrophilic surface: 16.9

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

search links for this molecule:

Parent related molecule:

MMs00319110
ASINEX-ZINC04218456