MMsINC Database Search


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MMsINC code: MMs03039310

Type: Ionized
Formula: C₁₃H₂₁N₂O₃S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)CN1CC[NH2+]CC1

InChI:

InChI=1/C13H20N2O3S/c1-19(17,18)12-4-2-11(3-5-12)13(16)10-15-8-6-14-7-9-15/h2-5,13-14,16H,6-10H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3295 kcal/mol

Physical Properties
Molecular Weight: 285.388 g/mol	logS: -1.08587	SlogP: -0.902	Reactive groups: 0

Topological Properties
Globularity: 0.0539664	Sterimol/B1: 3.03115	Sterimol/B2: 3.35742	Sterimol/B3: 3.89061
Sterimol/B4: 4.33787	Sterimol/L: 16.7718

Surface and Volume Properties
Accessible surface: 522.215	Positive charged surface: 362.001	Negative charged surface: 160.214	Volume: 269.75
Hydrophobic surface: 364.217	Hydrophilic surface: 157.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs03039309
PUBCHEM-ZINC03677251