MMsINC Database Search


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MMsINC code: MMs01569008

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S₂

SMILES:

s1cccc1C(=O)CSC1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C17H16N2O2S2/c1-11(2)19-16(21)12-6-3-4-7-13(12)18-17(19)23-10-14(20)15-8-5-9-22-15/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0978 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -5.69364	SlogP: 4.2159	Reactive groups: 0

Topological Properties
Globularity: 0.0363451	Sterimol/B1: 2.37257	Sterimol/B2: 2.56658	Sterimol/B3: 4.87663
Sterimol/B4: 9.38592	Sterimol/L: 15.7054

Surface and Volume Properties
Accessible surface: 572.765	Positive charged surface: 297.828	Negative charged surface: 274.937	Volume: 313.375
Hydrophobic surface: 449.593	Hydrophilic surface: 123.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.