MMsINC Database Search


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MMsINC code: MMs02118967

Type: Neutral
Formula: C₁₄H₁₅NO₃S

SMILES:

S1CC(N2C1(c1c(cccc1)C2=O)C)C(OCC)=O

InChI:

InChI=1/C14H15NO3S/c1-3-18-13(17)11-8-19-14(2)10-7-5-4-6-9(10)12(16)15(11)14/h4-7,11H,3,8H2,1-2H3/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3262 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.80669	SlogP: 2.3051	Reactive groups: 0

Topological Properties
Globularity: 0.0684715	Sterimol/B1: 3.43299	Sterimol/B2: 3.75755	Sterimol/B3: 4.06763
Sterimol/B4: 4.83497	Sterimol/L: 15.0979

Surface and Volume Properties
Accessible surface: 484.622	Positive charged surface: 295.354	Negative charged surface: 189.268	Volume: 254.875
Hydrophobic surface: 348.837	Hydrophilic surface: 135.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.