MMsINC Database Search


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MMsINC code: MMs02375693

Type: Ionized
Formula: C₈H₁₂NO₃S-

SMILES:

S1C(C)C(N(C=O)C1(C)C)C(=O)[O-]

InChI:

InChI=1/C8H13NO3S/c1-5-6(7(11)12)9(4-10)8(2,3)13-5/h4-6H,1-3H3,(H,11,12)/p-1/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8938 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -1.988	SlogP: -0.5653	Reactive groups: 0

Topological Properties
Globularity: 0.294843	Sterimol/B1: 2.76767	Sterimol/B2: 3.09364	Sterimol/B3: 4.00713
Sterimol/B4: 5.79271	Sterimol/L: 9.61317

Surface and Volume Properties
Accessible surface: 365.478	Positive charged surface: 200.611	Negative charged surface: 164.867	Volume: 182.5
Hydrophobic surface: 171.231	Hydrophilic surface: 194.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02375692
NCID-ZINC01868655