MMsINC Database Search


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MMsINC code: MMs01222302

Type: Neutral
Formula: C₉H₁₅NO₂S

SMILES:

S1CC(NC12CCCCC2)C(O)=O

InChI:

InChI=1/C9H15NO2S/c11-8(12)7-6-13-9(10-7)4-2-1-3-5-9/h7,10H,1-6H2,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.762 kcal/mol

Physical Properties
Molecular Weight: 201.29 g/mol	logS: -2.02114	SlogP: 1.4364	Reactive groups: 0

Topological Properties
Globularity: 0.226622	Sterimol/B1: 3.20854	Sterimol/B2: 3.38896	Sterimol/B3: 4.12852
Sterimol/B4: 4.2737	Sterimol/L: 11.2265

Surface and Volume Properties
Accessible surface: 380.4	Positive charged surface: 258.894	Negative charged surface: 121.506	Volume: 187.375
Hydrophobic surface: 245.26	Hydrophilic surface: 135.14

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

MMs01222303
ENAMINE-ZINC00039919