MMsINC Database Search


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MMsINC code: MMs01451428

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1cc(ccc1)C#N)CC

InChI:

InChI=1/C18H18ClN3O3S/c1-2-22(26(24,25)17-5-3-4-15(10-17)11-20)13-18(23)21-12-14-6-8-16(19)9-7-14/h3-10H,2,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5391 kcal/mol

Physical Properties
Molecular Weight: 391.879 g/mol	logS: -4.65134	SlogP: 2.80508	Reactive groups: 0

Topological Properties
Globularity: 0.0611276	Sterimol/B1: 2.43533	Sterimol/B2: 2.49957	Sterimol/B3: 5.3323
Sterimol/B4: 7.51304	Sterimol/L: 20.2944

Surface and Volume Properties
Accessible surface: 641.087	Positive charged surface: 313.503	Negative charged surface: 327.584	Volume: 351.25
Hydrophobic surface: 444.929	Hydrophilic surface: 196.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.