MMsINC Database Search


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MMsINC code: MMs02756887

Type: Neutral
Formula: C₁₄H₁₅NO₃S₂

SMILES:

S1\C(=C/c2cc(OCC)c(OCC)cc2)\C(=O)NC1=S

InChI:

InChI=1/C14H15NO3S2/c1-3-17-10-6-5-9(7-11(10)18-4-2)8-12-13(16)15-14(19)20-12/h5-8H,3-4H2,1-2H3,(H,15,16,19)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7029 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -5.09912	SlogP: 2.9728	Reactive groups: 0

Topological Properties
Globularity: 0.0248747	Sterimol/B1: 2.54586	Sterimol/B2: 2.57356	Sterimol/B3: 3.44984
Sterimol/B4: 9.31442	Sterimol/L: 14.9067

Surface and Volume Properties
Accessible surface: 556.445	Positive charged surface: 312.757	Negative charged surface: 243.688	Volume: 275.875
Hydrophobic surface: 308.887	Hydrophilic surface: 247.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.