MMsINC Database Search


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MMsINC code: MMs02914504

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃S

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)N

InChI:

InChI=1/C18H20ClN3O3S/c1-4-22(5-2)18(25)14-10(3)13(15(20)23)17(26-14)21-16(24)11-6-8-12(19)9-7-11/h6-9H,4-5H2,1-3H3,(H2,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.76 kcal/mol

Physical Properties
Molecular Weight: 393.895 g/mol	logS: -5.31424	SlogP: 3.54312	Reactive groups: 0

Topological Properties
Globularity: 0.0420615	Sterimol/B1: 2.15206	Sterimol/B2: 3.42971	Sterimol/B3: 4.75687
Sterimol/B4: 7.54546	Sterimol/L: 18.6761

Surface and Volume Properties
Accessible surface: 628.186	Positive charged surface: 348.901	Negative charged surface: 279.285	Volume: 349.25
Hydrophobic surface: 446.648	Hydrophilic surface: 181.538

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.