MMsINC Database Search


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MMsINC code: MMs00697858

Type: Neutral
Formula: C₁₁H₁₉NO₃S

SMILES:

S(CCC(=O)N1C(CCCC1C)C(O)=O)C

InChI:

InChI=1/C11H19NO3S/c1-8-4-3-5-9(11(14)15)12(8)10(13)6-7-16-2/h8-9H,3-7H2,1-2H3,(H,14,15)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.967 kcal/mol

Physical Properties
Molecular Weight: 245.343 g/mol	logS: -1.60812	SlogP: 1.5937	Reactive groups: 0

Topological Properties
Globularity: 0.0660206	Sterimol/B1: 2.18957	Sterimol/B2: 2.88487	Sterimol/B3: 3.1382
Sterimol/B4: 6.92604	Sterimol/L: 13.9294

Surface and Volume Properties
Accessible surface: 449.319	Positive charged surface: 308.5	Negative charged surface: 140.819	Volume: 229.75
Hydrophobic surface: 317.651	Hydrophilic surface: 131.668

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

MMs00697859
CHEMBRIDGE-ZINC01793556