MMsINC Database Search


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MMsINC code: MMs00390707

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

s1cccc1C(=O)C1C(N(CCOC)C(=O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H19NO4S/c1-12-5-7-13(8-6-12)16-15(17(21)14-4-3-11-25-14)18(22)19(23)20(16)9-10-24-2/h3-8,11,15-16H,9-10H2,1-2H3/t15-,16+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0912 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -4.18417	SlogP: 2.74992	Reactive groups: 0

Topological Properties
Globularity: 0.171144	Sterimol/B1: 3.2675	Sterimol/B2: 3.47076	Sterimol/B3: 4.63755
Sterimol/B4: 10.3814	Sterimol/L: 14.5348

Surface and Volume Properties
Accessible surface: 604.255	Positive charged surface: 350.645	Negative charged surface: 253.61	Volume: 332.125
Hydrophobic surface: 512.13	Hydrophilic surface: 92.125

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

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

MMs00390708
ASINEX-ZINC04870829