MMsINC Database Search


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MMsINC code: MMs00008866

Type: Ionized
Formula: C₇H₁₂NO₃S-

SMILES:

S(CCC(NC(=O)C)C(=O)[O-])C

InChI:

InChI=1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9414 kcal/mol

Physical Properties
Molecular Weight: 190.243 g/mol	logS: -1.22041	SlogP: -1.0059	Reactive groups: 0

Topological Properties
Globularity: 0.0975332	Sterimol/B1: 2.30459	Sterimol/B2: 2.79825	Sterimol/B3: 3.28023
Sterimol/B4: 7.621	Sterimol/L: 11.3244

Surface and Volume Properties
Accessible surface: 395.334	Positive charged surface: 212.153	Negative charged surface: 183.182	Volume: 176.375
Hydrophobic surface: 228.633	Hydrophilic surface: 166.701

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

search links for this molecule:

Parent related molecule:

MMs00008865
ACROSORGANICS-ZINC01529501