MMsINC Database Search


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MMsINC code: MMs00004930

Type: Ionized
Formula: C₇H₁₂NO₃S-

SMILES:

SC(C(NC(=O)C)C(=O)[O-])(C)C

InChI:

InChI=1/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5508 kcal/mol

Physical Properties
Molecular Weight: 190.243 g/mol	logS: -1.66964	SlogP: -1.0506	Reactive groups: 1

Topological Properties
Globularity: 0.248948	Sterimol/B1: 3.11676	Sterimol/B2: 3.59371	Sterimol/B3: 3.61276
Sterimol/B4: 4.88254	Sterimol/L: 10.7348

Surface and Volume Properties
Accessible surface: 363.015	Positive charged surface: 188.613	Negative charged surface: 174.402	Volume: 172.5
Hydrophobic surface: 182.979	Hydrophilic surface: 180.036

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:

MMs00004929
ACROSORGANICS-ZINC00154544