MMsINC Database Search


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MMsINC code: MMs02118968

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3116 kcal/mol

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

Topological Properties
Globularity: 0.0685029	Sterimol/B1: 3.43158	Sterimol/B2: 3.75939	Sterimol/B3: 4.06775
Sterimol/B4: 4.83514	Sterimol/L: 15.098

Surface and Volume Properties
Accessible surface: 485.511	Positive charged surface: 298.517	Negative charged surface: 186.994	Volume: 254.875
Hydrophobic surface: 350.763	Hydrophilic surface: 134.748

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.