MMsINC Database Search


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MMsINC code: MMs00012972

Type: Ionized
Formula: C₈H₁₄NO₃S-

SMILES:

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

InChI:

InChI=1/C8H15NO3S/c1-3-13-5-4-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0582 kcal/mol

Physical Properties
Molecular Weight: 204.27 g/mol	logS: -1.54762	SlogP: -0.6158	Reactive groups: 0

Topological Properties
Globularity: 0.0684121	Sterimol/B1: 2.61003	Sterimol/B2: 3.43013	Sterimol/B3: 4.45439
Sterimol/B4: 5.52992	Sterimol/L: 12.225

Surface and Volume Properties
Accessible surface: 423.415	Positive charged surface: 253.345	Negative charged surface: 170.07	Volume: 194
Hydrophobic surface: 246.583	Hydrophilic surface: 176.832

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:

MMs00012971
ACROSORGANICS-ZINC02149919