MMsINC Database Search


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MMsINC code: MMs01279502

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC=C)CC(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C16H15N3O3S2/c1-2-9-19(24(21,22)16-4-3-10-23-16)12-15(20)18-14-7-5-13(11-17)6-8-14/h2-8,10H,1,9,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2625 kcal/mol

Physical Properties
Molecular Weight: 361.446 g/mol	logS: -4.10704	SlogP: 2.43518	Reactive groups: 0

Topological Properties
Globularity: 0.0520263	Sterimol/B1: 2.097	Sterimol/B2: 2.74289	Sterimol/B3: 4.97832
Sterimol/B4: 7.59463	Sterimol/L: 18.8445

Surface and Volume Properties
Accessible surface: 585.225	Positive charged surface: 290.665	Negative charged surface: 294.56	Volume: 319
Hydrophobic surface: 375.804	Hydrophilic surface: 209.421

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.