MMsINC Database Search


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MMsINC code: MMs01156721

Type: Neutral
Formula: C₁₃H₂₂NO₃S+

SMILES:

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

InChI:

InChI=1/C13H21NO3S/c1-4-11(3)14-10-12-6-8-13(9-7-12)17-18(15,16)5-2/h6-9,11,14H,4-5,10H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2835 kcal/mol

Physical Properties
Molecular Weight: 272.389 g/mol	logS: -2.55786	SlogP: 1.5434	Reactive groups: 1

Topological Properties
Globularity: 0.0593716	Sterimol/B1: 2.14515	Sterimol/B2: 2.99341	Sterimol/B3: 4.39038
Sterimol/B4: 6.09096	Sterimol/L: 17.0121

Surface and Volume Properties
Accessible surface: 538.522	Positive charged surface: 349.124	Negative charged surface: 189.398	Volume: 271.25
Hydrophobic surface: 401.049	Hydrophilic surface: 137.473

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

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

MMs01156722
COMGENEX-ZINC04735733