MMsINC Database Search


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MMsINC code: MMs00270685

Type: Neutral
Formula: C₁₆H₁₅NO₃S₂

SMILES:

S1\C(=C\C=2COc3c(C=2)cccc3)\C(=O)N(CCOC)C1=S

InChI:

InChI=1/C16H15NO3S2/c1-19-7-6-17-15(18)14(22-16(17)21)9-11-8-12-4-2-3-5-13(12)20-10-11/h2-5,8-9H,6-7,10H2,1H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4777 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -5.09522	SlogP: 2.853	Reactive groups: 0

Topological Properties
Globularity: 0.0454573	Sterimol/B1: 2.41151	Sterimol/B2: 2.54681	Sterimol/B3: 5.86742
Sterimol/B4: 6.04717	Sterimol/L: 17.1222

Surface and Volume Properties
Accessible surface: 556.049	Positive charged surface: 330.005	Negative charged surface: 226.044	Volume: 296.375
Hydrophobic surface: 417.297	Hydrophilic surface: 138.752

Pharmacophoric Properties
Hydrogen bond donors: 0	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.