MMsINC Database Search


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MMsINC code: MMs03914081

Type: Ionized
Formula: C₉H₁₂NO₃S-

SMILES:

S(=O)(=O)([O-])CCCNc1ccccc1

InChI:

InChI=1/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.553 kcal/mol

Physical Properties
Molecular Weight: 214.265 g/mol	logS: -1.47518	SlogP: 1.0338	Reactive groups: 0

Topological Properties
Globularity: 0.0269188	Sterimol/B1: 3.0394	Sterimol/B2: 3.04764	Sterimol/B3: 3.55063
Sterimol/B4: 4.13178	Sterimol/L: 14.5757

Surface and Volume Properties
Accessible surface: 418.691	Positive charged surface: 209.187	Negative charged surface: 209.503	Volume: 190.75
Hydrophobic surface: 283.748	Hydrophilic surface: 134.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03914080
SIAL-ZINC02170604