MMsINC Database Search


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MMsINC code: MMs02068167

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCC=C)CCNC(=O)c1ccccc1

InChI:

InChI=1/C12H16N2O3S/c1-2-8-14-18(16,17)10-9-13-12(15)11-6-4-3-5-7-11/h2-7,14H,1,8-10H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.51014 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -1.8357	SlogP: 0.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0202081	Sterimol/B1: 2.40547	Sterimol/B2: 2.9294	Sterimol/B3: 3.21763
Sterimol/B4: 6.53673	Sterimol/L: 16.8254

Surface and Volume Properties
Accessible surface: 518.659	Positive charged surface: 285.231	Negative charged surface: 233.428	Volume: 248.5
Hydrophobic surface: 331.792	Hydrophilic surface: 186.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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.