MMsINC Database Search


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MMsINC code: MMs03380754

Type: Ionized
Formula: C₈H₁₄NO₃S-

SMILES:

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

InChI:

InChI=1/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.597 kcal/mol

Physical Properties
Molecular Weight: 204.27 g/mol	logS: -1.42218	SlogP: -0.6158	Reactive groups: 0

Topological Properties
Globularity: 0.092799	Sterimol/B1: 2.29462	Sterimol/B2: 2.87243	Sterimol/B3: 3.04819
Sterimol/B4: 7.83564	Sterimol/L: 11.6995

Surface and Volume Properties
Accessible surface: 426.329	Positive charged surface: 245.274	Negative charged surface: 181.055	Volume: 192.625
Hydrophobic surface: 246.28	Hydrophilic surface: 180.049

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:

MMs03380753
PUBCHEM-ZINC05768215