MMsINC Database Search


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MMsINC code: MMs01162111

Type: Neutral
Formula: C₁₃H₂₂NO₃S+

SMILES:

S(Oc1ccc(cc1)C[NH2+]CC(C)C)(=O)(=O)CC

InChI:

InChI=1/C13H21NO3S/c1-4-18(15,16)17-13-7-5-12(6-8-13)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4887 kcal/mol

Physical Properties
Molecular Weight: 272.389 g/mol	logS: -2.43242	SlogP: 1.4009	Reactive groups: 1

Topological Properties
Globularity: 0.0586345	Sterimol/B1: 2.88998	Sterimol/B2: 3.23567	Sterimol/B3: 4.49964
Sterimol/B4: 4.63839	Sterimol/L: 18.0111

Surface and Volume Properties
Accessible surface: 545.98	Positive charged surface: 360.271	Negative charged surface: 185.708	Volume: 272
Hydrophobic surface: 402.665	Hydrophilic surface: 143.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01162112
COMGENEX-ZINC04796639