MMsINC Database Search


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MMsINC code: MMs02817425

Type: Neutral
Formula: C₁₁H₈N₂S₂

SMILES:

S1CC(=S)Nc2c1c1c(nc2)cccc1

InChI:

InChI=1/C11H8N2S2/c14-10-6-15-11-7-3-1-2-4-8(7)12-5-9(11)13-10/h1-5H,6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2729 kcal/mol

Physical Properties
Molecular Weight: 232.331 g/mol	logS: -4.58071	SlogP: 3.0798	Reactive groups: 0

Topological Properties
Globularity: 0.0188631	Sterimol/B1: 2.55237	Sterimol/B2: 2.63504	Sterimol/B3: 3.02751
Sterimol/B4: 5.86181	Sterimol/L: 13.6574

Surface and Volume Properties
Accessible surface: 402.473	Positive charged surface: 203.584	Negative charged surface: 193.354	Volume: 203.375
Hydrophobic surface: 253.442	Hydrophilic surface: 149.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.