MMsINC Database Search


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MMsINC code: MMs03068663

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(=O)(=O)(c1ccc(cc1)CN1CCCC1C(O)=O)c1ccccc1

InChI:

InChI=1/C18H19NO4S/c20-18(21)17-7-4-12-19(17)13-14-8-10-16(11-9-14)24(22,23)15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3157 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -3.7691	SlogP: 2.8348	Reactive groups: 0

Topological Properties
Globularity: 0.062799	Sterimol/B1: 2.23059	Sterimol/B2: 4.11416	Sterimol/B3: 4.53129
Sterimol/B4: 5.84384	Sterimol/L: 16.6001

Surface and Volume Properties
Accessible surface: 575.38	Positive charged surface: 325.303	Negative charged surface: 250.077	Volume: 313.125
Hydrophobic surface: 428.919	Hydrophilic surface: 146.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.