MMsINC Database Search


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MMsINC code: MMs01411712

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1)C

InChI:

InChI=1/C19H22ClN3O5S/c1-4-23(5-2)29(26,27)16-8-6-7-14(11-16)19(25)28-13(3)18(24)22-17-10-9-15(20)12-21-17/h6-13H,4-5H2,1-3H3,(H,21,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5441 kcal/mol

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

Topological Properties
Globularity: 0.0259871	Sterimol/B1: 2.57021	Sterimol/B2: 2.71835	Sterimol/B3: 5.03429
Sterimol/B4: 7.05065	Sterimol/L: 22.1343

Surface and Volume Properties
Accessible surface: 700.524	Positive charged surface: 388.265	Negative charged surface: 312.26	Volume: 386.375
Hydrophobic surface: 504.422	Hydrophilic surface: 196.102

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.