MMsINC Database Search


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MMsINC code: MMs02025113

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)CC=C)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C13H16N2O3S/c1-3-9-15(10-4-2)19(17,18)12-7-5-11(6-8-12)13(14)16/h3-8H,1-2,9-10H2,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1626 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.54302	SlogP: 1.1482	Reactive groups: 0

Topological Properties
Globularity: 0.0901349	Sterimol/B1: 2.097	Sterimol/B2: 2.83493	Sterimol/B3: 4.83313
Sterimol/B4: 7.51705	Sterimol/L: 14.7366

Surface and Volume Properties
Accessible surface: 485.419	Positive charged surface: 271.593	Negative charged surface: 213.826	Volume: 260.625
Hydrophobic surface: 242.464	Hydrophilic surface: 242.955

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.