MMsINC Database Search


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MMsINC code: MMs03614246

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

s1c(ccc1C)C(N1CCCCC1C(O)=O)C

InChI:

InChI=1/C13H19NO2S/c1-9-6-7-12(17-9)10(2)14-8-4-3-5-11(14)13(15)16/h6-7,10-11H,3-5,8H2,1-2H3,(H,15,16)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7991 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.45359	SlogP: 3.15212	Reactive groups: 0

Topological Properties
Globularity: 0.402859	Sterimol/B1: 2.3895	Sterimol/B2: 3.57714	Sterimol/B3: 5.34712
Sterimol/B4: 6.31725	Sterimol/L: 11.6438

Surface and Volume Properties
Accessible surface: 457.846	Positive charged surface: 300.709	Negative charged surface: 157.137	Volume: 244.375
Hydrophobic surface: 361.736	Hydrophilic surface: 96.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.