MMsINC Database Search


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MMsINC code: MMs00107698

Type: Neutral
Formula: C₁₃H₁₀N₂S₂

SMILES:

s1c2c(nc1SCc1ncccc1)cccc2

InChI:

InChI=1/C13H10N2S2/c1-2-7-12-11(6-1)15-13(17-12)16-9-10-5-3-4-8-14-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4427 kcal/mol

Physical Properties
Molecular Weight: 258.369 g/mol	logS: -4.35581	SlogP: 4.25	Reactive groups: 0

Topological Properties
Globularity: 0.0412815	Sterimol/B1: 3.32041	Sterimol/B2: 3.45569	Sterimol/B3: 3.81216
Sterimol/B4: 4.56922	Sterimol/L: 16.3685

Surface and Volume Properties
Accessible surface: 476.629	Positive charged surface: 252.787	Negative charged surface: 223.842	Volume: 236.375
Hydrophobic surface: 388.625	Hydrophilic surface: 88.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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.