MMsINC Database Search


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MMsINC code: MMs00765687

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(CC=1NC(=O)NC(C=1C(OC)=O)c1cc(ccc1C)C)Cc1occc1

InChI:

InChI=1/C20H22N2O4S/c1-12-6-7-13(2)15(9-12)18-17(19(23)25-3)16(21-20(24)22-18)11-27-10-14-5-4-8-26-14/h4-9,18H,10-11H2,1-3H3,(H2,21,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4502 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.96939	SlogP: 3.97274	Reactive groups: 0

Topological Properties
Globularity: 0.230142	Sterimol/B1: 2.0006	Sterimol/B2: 3.7314	Sterimol/B3: 6.71409
Sterimol/B4: 10.459	Sterimol/L: 15.2178

Surface and Volume Properties
Accessible surface: 642.272	Positive charged surface: 381.804	Negative charged surface: 260.468	Volume: 358.125
Hydrophobic surface: 485.197	Hydrophilic surface: 157.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.