MMsINC Database Search


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MMsINC code: MMs01284153

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)C

InChI:

InChI=1/C19H22ClN3O5S/c1-4-23(5-2)29(26,27)16-9-6-14(7-10-16)19(25)28-13(3)18(24)22-17-11-8-15(20)12-21-17/h6-13H,4-5H2,1-3H3,(H,21,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5765 kcal/mol

Physical Properties
Molecular Weight: 439.92 g/mol	logS: -4.44564	SlogP: 2.9495	Reactive groups: 0

Topological Properties
Globularity: 0.0460555	Sterimol/B1: 2.2541	Sterimol/B2: 3.88266	Sterimol/B3: 5.77452
Sterimol/B4: 6.27649	Sterimol/L: 21.5414

Surface and Volume Properties
Accessible surface: 704.698	Positive charged surface: 391.338	Negative charged surface: 313.36	Volume: 385.75
Hydrophobic surface: 507.194	Hydrophilic surface: 197.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.