MMsINC Database Search


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MMsINC code: MMs00498351

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NC)cccc2

InChI:

InChI=1/C15H16N2O3S2/c1-16-15(18)13-9-11-5-2-3-6-12(11)10-17(13)22(19,20)14-7-4-8-21-14/h2-8,13H,9-10H2,1H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9867 kcal/mol

Physical Properties
Molecular Weight: 336.436 g/mol	logS: -3.38779	SlogP: 1.87607	Reactive groups: 0

Topological Properties
Globularity: 0.259366	Sterimol/B1: 2.35132	Sterimol/B2: 3.75284	Sterimol/B3: 4.91402
Sterimol/B4: 8.45237	Sterimol/L: 13.3571

Surface and Volume Properties
Accessible surface: 519.435	Positive charged surface: 312.572	Negative charged surface: 206.863	Volume: 291
Hydrophobic surface: 440.402	Hydrophilic surface: 79.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.