MMsINC Database Search


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MMsINC code: MMs02031562

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(CC(=O)Nc1cccc(C)c1C)CC(OCC)=O

InChI:

InChI=1/C14H19NO3S/c1-4-18-14(17)9-19-8-13(16)15-12-7-5-6-10(2)11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3468 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -3.94862	SlogP: 2.53824	Reactive groups: 1

Topological Properties
Globularity: 0.0127366	Sterimol/B1: 2.8824	Sterimol/B2: 2.88984	Sterimol/B3: 3.61856
Sterimol/B4: 5.17793	Sterimol/L: 19.7307

Surface and Volume Properties
Accessible surface: 552.998	Positive charged surface: 361.057	Negative charged surface: 191.941	Volume: 274.125
Hydrophobic surface: 423.263	Hydrophilic surface: 129.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.