MMsINC Database Search


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MMsINC code: MMs01435995

Type: Neutral
Formula: C₂₀H₁₉N₃O₇S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NC(=O)c1n(ccc1)C)=O

InChI:

InChI=1/C20H19N3O7S/c1-23-10-2-5-17(23)19(25)22-18(24)13-30-20(26)14-6-8-16(9-7-14)31(27,28)21-12-15-4-3-11-29-15/h2-11,21H,12-13H2,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.642 kcal/mol

Physical Properties
Molecular Weight: 445.452 g/mol	logS: -3.94199	SlogP: 1.8356	Reactive groups: 0

Topological Properties
Globularity: 0.035916	Sterimol/B1: 2.41465	Sterimol/B2: 3.63377	Sterimol/B3: 5.20738
Sterimol/B4: 7.70077	Sterimol/L: 22.5994

Surface and Volume Properties
Accessible surface: 728.012	Positive charged surface: 386.268	Negative charged surface: 341.743	Volume: 385.5
Hydrophobic surface: 491.152	Hydrophilic surface: 236.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.