MMsINC Database Search


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MMsINC code: MMs02070027

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₄S

SMILES:

Clc1ccc(cc1)CC(=O)NC(=S)N1CCNC(=O)C1CC(OC)=O

InChI:

InChI=1/C16H18ClN3O4S/c1-24-14(22)9-12-15(23)18-6-7-20(12)16(25)19-13(21)8-10-2-4-11(17)5-3-10/h2-5,12H,6-9H2,1H3,(H,18,23)(H,19,21,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.982 kcal/mol

Physical Properties
Molecular Weight: 383.856 g/mol	logS: -4.53271	SlogP: 0.64707	Reactive groups: 1

Topological Properties
Globularity: 0.0890283	Sterimol/B1: 2.4657	Sterimol/B2: 4.242	Sterimol/B3: 4.57077
Sterimol/B4: 9.06521	Sterimol/L: 16.2958

Surface and Volume Properties
Accessible surface: 613.394	Positive charged surface: 368.601	Negative charged surface: 244.794	Volume: 328.625
Hydrophobic surface: 449.332	Hydrophilic surface: 164.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.