MMsINC Database Search


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MMsINC code: MMs02381287

Type: Ionized
Formula: C₈H₁₃N₂O₅S-

SMILES:

SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0101 kcal/mol

Physical Properties
Molecular Weight: 249.267 g/mol	logS: -1.01481	SlogP: -4.7085	Reactive groups: 1

Topological Properties
Globularity: 0.0527809	Sterimol/B1: 2.79125	Sterimol/B2: 3.11468	Sterimol/B3: 4.12674
Sterimol/B4: 4.74879	Sterimol/L: 14.1301

Surface and Volume Properties
Accessible surface: 445.82	Positive charged surface: 236.399	Negative charged surface: 209.421	Volume: 209.5
Hydrophobic surface: 127.634	Hydrophilic surface: 318.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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:

MMs02381286
NCID-ZINC03870043