MMsINC Database Search


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MMsINC code: MMs00235850

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃S

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(S(=O)(=O)c2ccc(cc2)C(=O)C)CC1

InChI:

InChI=1/C20H20ClN3O3S/c1-13(25)14-2-5-17(6-3-14)28(26,27)24-10-8-15(9-11-24)20-22-18-7-4-16(21)12-19(18)23-20/h2-7,12,15H,8-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9582 kcal/mol

Physical Properties
Molecular Weight: 417.917 g/mol	logS: -4.85283	SlogP: 3.9872	Reactive groups: 0

Topological Properties
Globularity: 0.117844	Sterimol/B1: 2.50634	Sterimol/B2: 2.86258	Sterimol/B3: 4.75238
Sterimol/B4: 9.28577	Sterimol/L: 16.6402

Surface and Volume Properties
Accessible surface: 643.44	Positive charged surface: 334.317	Negative charged surface: 309.123	Volume: 365.875
Hydrophobic surface: 510.07	Hydrophilic surface: 133.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.