MMsINC Database Search


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MMsINC code: MMs02989154

Type: Ionized
Formula: C₁₀H₁₄NO₃S-

SMILES:

S(=O)(=O)([O-])CCN(CC)c1ccccc1

InChI:

InChI=1/C10H15NO3S/c1-2-11(8-9-15(12,13)14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.771 kcal/mol

Physical Properties
Molecular Weight: 228.292 g/mol	logS: -1.73157	SlogP: 1.0581	Reactive groups: 0

Topological Properties
Globularity: 0.111365	Sterimol/B1: 2.33397	Sterimol/B2: 2.51693	Sterimol/B3: 3.69082
Sterimol/B4: 7.79008	Sterimol/L: 12.0334

Surface and Volume Properties
Accessible surface: 422.186	Positive charged surface: 213.962	Negative charged surface: 208.224	Volume: 209.875
Hydrophobic surface: 279.963	Hydrophilic surface: 142.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02989153
PUBCHEM-ZINC03070081