MMsINC Database Search


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MMsINC code: MMs00962257

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(NC(=O)CN(S(=O)(=O)c2cccnc2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H18ClN3O3S/c1-15-4-10-18(11-5-15)24(28(26,27)19-3-2-12-22-13-19)14-20(25)23-17-8-6-16(21)7-9-17/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0116 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -5.0688	SlogP: 3.87742	Reactive groups: 0

Topological Properties
Globularity: 0.11814	Sterimol/B1: 2.10541	Sterimol/B2: 3.66562	Sterimol/B3: 4.44039
Sterimol/B4: 11.6311	Sterimol/L: 17.2726

Surface and Volume Properties
Accessible surface: 658.179	Positive charged surface: 351.817	Negative charged surface: 306.362	Volume: 369.25
Hydrophobic surface: 562.38	Hydrophilic surface: 95.799

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.