MMsINC Database Search


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MMsINC code: MMs03506618

Type: Ionized
Formula: C₁₀H₁₆NO₃S-

SMILES:

S(CC(C(=O)N1CCCC1C(=O)[O-])C)C

InChI:

InChI=1/C10H17NO3S/c1-7(6-15-2)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/p-1/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3614 kcal/mol

Physical Properties
Molecular Weight: 230.308 g/mol	logS: -1.54136	SlogP: -0.2736	Reactive groups: 0

Topological Properties
Globularity: 0.129764	Sterimol/B1: 1.969	Sterimol/B2: 3.36639	Sterimol/B3: 5.03966
Sterimol/B4: 5.24001	Sterimol/L: 13.4902

Surface and Volume Properties
Accessible surface: 438.555	Positive charged surface: 262.723	Negative charged surface: 175.832	Volume: 219.5
Hydrophobic surface: 286.898	Hydrophilic surface: 151.657

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:

MMs03506617
PUBCHEM-ZINC06036727