MMsINC Database Search


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MMsINC code: MMs02809379

Type: Neutral
Formula: C₁₀H₁₃NS₂

SMILES:

S(CC)C(=S)Nc1ccc(cc1)C

InChI:

InChI=1/C10H13NS2/c1-3-13-10(12)11-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8002 kcal/mol

Physical Properties
Molecular Weight: 211.353 g/mol	logS: -4.6709	SlogP: 3.44492	Reactive groups: 0

Topological Properties
Globularity: 0.0299038	Sterimol/B1: 2.62119	Sterimol/B2: 2.95461	Sterimol/B3: 3.46231
Sterimol/B4: 4.2035	Sterimol/L: 14.5462

Surface and Volume Properties
Accessible surface: 432.462	Positive charged surface: 243.442	Negative charged surface: 189.021	Volume: 206.875
Hydrophobic surface: 303.645	Hydrophilic surface: 128.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.