MMsINC Database Search


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MMsINC code: MMs01979832

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃S₂

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)N3CCC(CC3)C)cc1)cccc2

InChI:

InChI=1/C21H21ClN2O3S2/c1-14-10-12-24(13-11-14)29(26,27)16-8-6-15(7-9-16)23-21(25)20-19(22)17-4-2-3-5-18(17)28-20/h2-9,14H,10-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6572 kcal/mol

Physical Properties
Molecular Weight: 448.995 g/mol	logS: -6.92544	SlogP: 5.2276	Reactive groups: 0

Topological Properties
Globularity: 0.0350402	Sterimol/B1: 2.59784	Sterimol/B2: 3.24396	Sterimol/B3: 5.46891
Sterimol/B4: 5.9882	Sterimol/L: 21.6469

Surface and Volume Properties
Accessible surface: 684.311	Positive charged surface: 358.378	Negative charged surface: 320.16	Volume: 390.25
Hydrophobic surface: 579.487	Hydrophilic surface: 104.824

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.