MMsINC Database Search


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MMsINC code: MMs00837083

Type: Ionized
Formula: C₁₀H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H3,11,12,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9306 kcal/mol

Physical Properties
Molecular Weight: 241.291 g/mol	logS: -1.85084	SlogP: 0.33677	Reactive groups: 0

Topological Properties
Globularity: 0.0543096	Sterimol/B1: 3.19981	Sterimol/B2: 3.58975	Sterimol/B3: 3.60211
Sterimol/B4: 3.74404	Sterimol/L: 15.7668

Surface and Volume Properties
Accessible surface: 459.897	Positive charged surface: 235.361	Negative charged surface: 224.536	Volume: 217
Hydrophobic surface: 297.027	Hydrophilic surface: 162.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00837082
CHEMDIV-ZINC00188952