MMsINC Database Search


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MMsINC code: MMs01712417

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1ccccc1NC(=O)CN(C(=O)COC(=O)\C=C\c1sccc1)C

InChI:

InChI=1/C18H17ClN2O4S/c1-21(11-16(22)20-15-7-3-2-6-14(15)19)17(23)12-25-18(24)9-8-13-5-4-10-26-13/h2-10H,11-12H2,1H3,(H,20,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9757 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -4.8764	SlogP: 3.055	Reactive groups: 0

Topological Properties
Globularity: 0.0343064	Sterimol/B1: 2.23987	Sterimol/B2: 2.47803	Sterimol/B3: 4.41875
Sterimol/B4: 7.96318	Sterimol/L: 21.3377

Surface and Volume Properties
Accessible surface: 665.341	Positive charged surface: 338.121	Negative charged surface: 327.22	Volume: 345.75
Hydrophobic surface: 557.091	Hydrophilic surface: 108.25

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