MMsINC Database Search


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MMsINC code: MMs01998507

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S1CC(=O)N(CC(=O)NCc2ccccc2)C(=O)C1C

InChI:

InChI=1/C14H16N2O3S/c1-10-14(19)16(13(18)9-20-10)8-12(17)15-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4431 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -3.45283	SlogP: 1.0597	Reactive groups: 0

Topological Properties
Globularity: 0.0410333	Sterimol/B1: 2.36016	Sterimol/B2: 3.00818	Sterimol/B3: 3.31682
Sterimol/B4: 6.48455	Sterimol/L: 16.3136

Surface and Volume Properties
Accessible surface: 528.411	Positive charged surface: 318.683	Negative charged surface: 209.728	Volume: 269.875
Hydrophobic surface: 362.916	Hydrophilic surface: 165.495

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.