MMsINC Database Search


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MMsINC code: MMs03766998

Type: Ionized
Formula: C₉H₁₄NO₃S-

SMILES:

SCC(C(=O)N1CCCC1C(=O)[O-])C

InChI:

InChI=1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/p-1/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7875 kcal/mol

Physical Properties
Molecular Weight: 216.281 g/mol	logS: -1.53794	SlogP: -0.7068	Reactive groups: 1

Topological Properties
Globularity: 0.137852	Sterimol/B1: 2.13925	Sterimol/B2: 2.45113	Sterimol/B3: 4.23076
Sterimol/B4: 6.14303	Sterimol/L: 11.8988

Surface and Volume Properties
Accessible surface: 408.917	Positive charged surface: 237.966	Negative charged surface: 170.951	Volume: 199.5
Hydrophobic surface: 239.878	Hydrophilic surface: 169.039

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:

MMs03766997
PUBCHEM-ZINC06494118