MMsINC Database Search


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MMsINC code: MMs00238489

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂S

SMILES:

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

InChI:

InChI=1/C21H24ClN3O2S/c1-2-3-15-4-7-18(8-5-15)28(26,27)25-12-10-16(11-13-25)21-23-19-9-6-17(22)14-20(19)24-21/h4-9,14,16H,2-3,10-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5744 kcal/mol

Physical Properties
Molecular Weight: 417.961 g/mol	logS: -6.04492	SlogP: 4.73707	Reactive groups: 0

Topological Properties
Globularity: 0.0829014	Sterimol/B1: 3.21855	Sterimol/B2: 3.53938	Sterimol/B3: 3.80225
Sterimol/B4: 8.95884	Sterimol/L: 18.7998

Surface and Volume Properties
Accessible surface: 671.673	Positive charged surface: 384.742	Negative charged surface: 286.931	Volume: 383
Hydrophobic surface: 554.898	Hydrophilic surface: 116.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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.