MMsINC Database Search


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MMsINC code: MMs01255935

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C20H23ClN2O3S/c1-3-15-8-6-7-14(2)19(15)22-20(24)16-9-10-17(21)18(13-16)27(25,26)23-11-4-5-12-23/h6-10,13H,3-5,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7405 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.39126	SlogP: 4.24759	Reactive groups: 0

Topological Properties
Globularity: 0.0957213	Sterimol/B1: 2.44941	Sterimol/B2: 3.565	Sterimol/B3: 5.51858
Sterimol/B4: 7.95408	Sterimol/L: 17.4754

Surface and Volume Properties
Accessible surface: 637.576	Positive charged surface: 364.283	Negative charged surface: 273.293	Volume: 369.25
Hydrophobic surface: 541.952	Hydrophilic surface: 95.624

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.