MMsINC Database Search


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MMsINC code: MMs00388048

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1cc(N(C(=O)CNC(=O)c2sccc2)CC(=O)NC(C)(C)C)ccc1

InChI:

InChI=1/C19H22ClN3O3S/c1-19(2,3)22-16(24)12-23(14-7-4-6-13(20)10-14)17(25)11-21-18(26)15-8-5-9-27-15/h4-10H,11-12H2,1-3H3,(H,21,26)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6726 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -5.11661	SlogP: 3.0792	Reactive groups: 0

Topological Properties
Globularity: 0.0794545	Sterimol/B1: 2.69423	Sterimol/B2: 3.2172	Sterimol/B3: 4.69583
Sterimol/B4: 10.6098	Sterimol/L: 17.8487

Surface and Volume Properties
Accessible surface: 679.84	Positive charged surface: 352.658	Negative charged surface: 327.182	Volume: 370.875
Hydrophobic surface: 527.629	Hydrophilic surface: 152.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.