MMsINC Database Search


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MMsINC code: MMs01445188

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)N1CCCC1=O

InChI:

InChI=1/C15H16N2O3S2/c1-2-20-10-5-6-11-12(8-10)22-15(16-11)21-9-14(19)17-7-3-4-13(17)18/h5-6,8H,2-4,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8876 kcal/mol

Physical Properties
Molecular Weight: 336.436 g/mol	logS: -4.75714	SlogP: 2.9361	Reactive groups: 0

Topological Properties
Globularity: 0.00993851	Sterimol/B1: 2.6209	Sterimol/B2: 2.86093	Sterimol/B3: 3.39525
Sterimol/B4: 6.20576	Sterimol/L: 19.1473

Surface and Volume Properties
Accessible surface: 582.289	Positive charged surface: 352.465	Negative charged surface: 229.824	Volume: 295.125
Hydrophobic surface: 426.212	Hydrophilic surface: 156.077

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.