MMsINC Database Search


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MMsINC code: MMs01009452

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(O)=O)Cc1ccccc1

InChI:

InChI=1/C13H17NO4S/c15-13(16)12-7-4-8-14(9-12)19(17,18)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4395 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -1.54718	SlogP: 1.5794	Reactive groups: 0

Topological Properties
Globularity: 0.0460479	Sterimol/B1: 2.70279	Sterimol/B2: 3.35458	Sterimol/B3: 3.91444
Sterimol/B4: 4.74299	Sterimol/L: 15.3781

Surface and Volume Properties
Accessible surface: 491.294	Positive charged surface: 302.608	Negative charged surface: 188.686	Volume: 252.75
Hydrophobic surface: 355.396	Hydrophilic surface: 135.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs01009453
CHEMDIV-ZINC06746626