MMsINC Database Search


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MMsINC code: MMs00003364

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)=40.3056 kcal/mol

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

Topological Properties
Globularity: 0.172336	Sterimol/B1: 1.99248	Sterimol/B2: 3.67278	Sterimol/B3: 4.80911
Sterimol/B4: 4.93565	Sterimol/L: 12.0417

Surface and Volume Properties
Accessible surface: 407.483	Positive charged surface: 240.221	Negative charged surface: 167.262	Volume: 199.875
Hydrophobic surface: 240.583	Hydrophilic surface: 166.9

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:

MMs00003363
ACROSORGANICS-ZINC00057001