MMsINC Database Search


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MMsINC code: MMs03023045

Type: Neutral
Formula: C₁₃H₁₅NOS₂

SMILES:

S1C(CC)C(=O)N(CCc2ccccc2)C1=S

InChI:

InChI=1/C13H15NOS2/c1-2-11-12(15)14(13(16)17-11)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2239 kcal/mol

Physical Properties
Molecular Weight: 265.401 g/mol	logS: -4.85274	SlogP: 2.86797	Reactive groups: 0

Topological Properties
Globularity: 0.0474127	Sterimol/B1: 2.31881	Sterimol/B2: 3.60871	Sterimol/B3: 3.68572
Sterimol/B4: 6.0675	Sterimol/L: 15.1706

Surface and Volume Properties
Accessible surface: 480.31	Positive charged surface: 248.181	Negative charged surface: 232.129	Volume: 251.375
Hydrophobic surface: 329.54	Hydrophilic surface: 150.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.