MMsINC Database Search


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MMsINC code: MMs02060421

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCC=C)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C14H16N2O3S/c1-2-5-15-20(18,19)12-7-10-4-3-6-16-13(17)9-11(8-12)14(10)16/h2,7-8,15H,1,3-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0657 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.3847	SlogP: 0.98614	Reactive groups: 0

Topological Properties
Globularity: 0.144977	Sterimol/B1: 2.097	Sterimol/B2: 4.12968	Sterimol/B3: 5.03864
Sterimol/B4: 6.62552	Sterimol/L: 13.7548

Surface and Volume Properties
Accessible surface: 508.156	Positive charged surface: 315.787	Negative charged surface: 192.369	Volume: 263.375
Hydrophobic surface: 318.118	Hydrophilic surface: 190.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.