MMsINC Database Search


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MMsINC code: MMs02446314

Type: Ionized
Formula: C₇H₁₂NO₂S-

SMILES:

S1CC(NC1(CC)C)C(=O)[O-]

InChI:

InChI=1/C7H13NO2S/c1-3-7(2)8-5(4-11-7)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/p-1/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9475 kcal/mol

Physical Properties
Molecular Weight: 174.244 g/mol	logS: -1.66664	SlogP: -0.4325	Reactive groups: 0

Topological Properties
Globularity: 0.245101	Sterimol/B1: 2.40205	Sterimol/B2: 3.53833	Sterimol/B3: 4.10807
Sterimol/B4: 4.90019	Sterimol/L: 10.7738

Surface and Volume Properties
Accessible surface: 349.764	Positive charged surface: 209.326	Negative charged surface: 140.437	Volume: 161.875
Hydrophobic surface: 181.443	Hydrophilic surface: 168.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02446313
NCID-ZINC05180970