MMsINC Database Search


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MMsINC code: MMs00298006

Type: Ionized
Formula: C₁₂H₁₇NO₃S

SMILES:

S1(=O)(=O)CC([NH2+]CCc2ccccc2)C([O-])C1

InChI:

InChI=1/C12H16NO3S/c14-12-9-17(15,16)8-11(12)13-7-6-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/q-1/p+1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2905 kcal/mol

Physical Properties
Molecular Weight: 255.338 g/mol	logS: -1.29145	SlogP: -0.61143	Reactive groups: 0

Topological Properties
Globularity: 0.0790764	Sterimol/B1: 3.39163	Sterimol/B2: 3.44249	Sterimol/B3: 4.17119
Sterimol/B4: 4.61334	Sterimol/L: 14.7571

Surface and Volume Properties
Accessible surface: 476.45	Positive charged surface: 263.393	Negative charged surface: 213.057	Volume: 236.25
Hydrophobic surface: 349.326	Hydrophilic surface: 127.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	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:

MMs00298005
ASINEX-ZINC04041072