MMsINC Database Search


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MMsINC code: MMs02450382

Type: Neutral
Formula: C₈H₁₃NO₂S

SMILES:

S1CC(NC12CCCC2)C(O)=O

InChI:

InChI=1/C8H13NO2S/c10-7(11)6-5-12-8(9-6)3-1-2-4-8/h6,9H,1-5H2,(H,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4322 kcal/mol

Physical Properties
Molecular Weight: 187.263 g/mol	logS: -1.50592	SlogP: 1.0463	Reactive groups: 0

Topological Properties
Globularity: 0.19715	Sterimol/B1: 2.96004	Sterimol/B2: 3.06829	Sterimol/B3: 4.15108
Sterimol/B4: 4.92604	Sterimol/L: 11.2442

Surface and Volume Properties
Accessible surface: 365.437	Positive charged surface: 244.807	Negative charged surface: 120.631	Volume: 172
Hydrophobic surface: 223.711	Hydrophilic surface: 141.726

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02450383
NCID-ZINC05224054