MMsINC Database Search


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MMsINC code: MMs01434686

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1cc(S(=O)(=O)N(CC)CC)c(cc1)C

InChI:

InChI=1/C19H22ClN3O5S/c1-4-23(5-2)29(26,27)16-10-14(7-6-13(16)3)19(25)28-12-18(24)22-17-9-8-15(20)11-21-17/h6-11H,4-5,12H2,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2814 kcal/mol

Physical Properties
Molecular Weight: 439.92 g/mol	logS: -4.2789	SlogP: 2.86942	Reactive groups: 0

Topological Properties
Globularity: 0.0417444	Sterimol/B1: 2.53376	Sterimol/B2: 2.97066	Sterimol/B3: 5.93628
Sterimol/B4: 7.53588	Sterimol/L: 20.4802

Surface and Volume Properties
Accessible surface: 697.362	Positive charged surface: 407.572	Negative charged surface: 289.79	Volume: 384.75
Hydrophobic surface: 519.649	Hydrophilic surface: 177.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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.