MMsINC Database Search


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MMsINC code: MMs00701017

Type: Neutral
Formula: C₁₄H₁₄N₂OS₃

SMILES:

S1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CC)C1=S

InChI:

InChI=1/C14H14N2OS3/c1-3-15-9-7-5-6-8-10(9)19-13(15)11-12(17)16(4-2)14(18)20-11/h5-8H,3-4H2,1-2H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1748 kcal/mol

Physical Properties
Molecular Weight: 322.477 g/mol	logS: -5.54226	SlogP: 3.6679	Reactive groups: 0

Topological Properties
Globularity: 0.0385274	Sterimol/B1: 2.10695	Sterimol/B2: 2.53445	Sterimol/B3: 3.64598
Sterimol/B4: 7.52679	Sterimol/L: 15.0363

Surface and Volume Properties
Accessible surface: 505.002	Positive charged surface: 265.236	Negative charged surface: 239.766	Volume: 284.125
Hydrophobic surface: 301.269	Hydrophilic surface: 203.733

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.