MMsINC Database Search


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MMsINC code: MMs01601818

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

s1cccc1C(NC(=O)COC(=O)c1ccc(cc1)COC)C

InChI:

InChI=1/C17H19NO4S/c1-12(15-4-3-9-23-15)18-16(19)11-22-17(20)14-7-5-13(6-8-14)10-21-2/h3-9,12H,10-11H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8115 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.95716	SlogP: 3.2906	Reactive groups: 0

Topological Properties
Globularity: 0.0263958	Sterimol/B1: 2.2869	Sterimol/B2: 2.2915	Sterimol/B3: 4.8733
Sterimol/B4: 6.0821	Sterimol/L: 20.8847

Surface and Volume Properties
Accessible surface: 628.121	Positive charged surface: 385.936	Negative charged surface: 242.184	Volume: 316.625
Hydrophobic surface: 514.115	Hydrophilic surface: 114.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.