MMsINC Database Search


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MMsINC code: MMs00954307

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3c4ncccc4ccc3)CC2)c(cc1)C

InChI:

InChI=1/C20H20ClN3O2S/c1-15-7-8-17(21)14-18(15)23-10-12-24(13-11-23)27(25,26)19-6-2-4-16-5-3-9-22-20(16)19/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.289 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -4.65233	SlogP: 3.70752	Reactive groups: 0

Topological Properties
Globularity: 0.101611	Sterimol/B1: 2.41232	Sterimol/B2: 3.53683	Sterimol/B3: 6.17352
Sterimol/B4: 6.59684	Sterimol/L: 16.799

Surface and Volume Properties
Accessible surface: 615.363	Positive charged surface: 338.155	Negative charged surface: 271.923	Volume: 358
Hydrophobic surface: 547.624	Hydrophilic surface: 67.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.