MMsINC Database Search


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MMsINC code: MMs03189619

Type: Neutral
Formula: C₁₃H₁₄N₂S₂

SMILES:

S(CCSc1ncccn1)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2S2/c1-11-3-5-12(6-4-11)16-9-10-17-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7789 kcal/mol

Physical Properties
Molecular Weight: 262.401 g/mol	logS: -5.20054	SlogP: 3.66942	Reactive groups: 0

Topological Properties
Globularity: 0.00690706	Sterimol/B1: 2.37805	Sterimol/B2: 2.51227	Sterimol/B3: 2.95405
Sterimol/B4: 4.85944	Sterimol/L: 17.8401

Surface and Volume Properties
Accessible surface: 512.02	Positive charged surface: 311.203	Negative charged surface: 200.817	Volume: 253
Hydrophobic surface: 409.799	Hydrophilic surface: 102.221

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.