MMsINC Database Search


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MMsINC code: MMs00996028

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2ncccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8852 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -5.38006	SlogP: 3.87742	Reactive groups: 0

Topological Properties
Globularity: 0.083722	Sterimol/B1: 2.87408	Sterimol/B2: 3.76373	Sterimol/B3: 4.57186
Sterimol/B4: 9.44992	Sterimol/L: 17.8269

Surface and Volume Properties
Accessible surface: 662.53	Positive charged surface: 353.822	Negative charged surface: 308.708	Volume: 366.375
Hydrophobic surface: 567.032	Hydrophilic surface: 95.498

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.