MMsINC Database Search


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MMsINC code: MMs00915915

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(cc3)CC(C)C)CC2)ccc1

InChI:

InChI=1/C20H25ClN2O2S/c1-16(2)14-17-6-8-20(9-7-17)26(24,25)23-12-10-22(11-13-23)19-5-3-4-18(21)15-19/h3-9,15-16H,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.195 kcal/mol

Physical Properties
Molecular Weight: 392.951 g/mol	logS: -5.9229	SlogP: 4.04937	Reactive groups: 0

Topological Properties
Globularity: 0.0359077	Sterimol/B1: 3.3363	Sterimol/B2: 3.66554	Sterimol/B3: 4.29626
Sterimol/B4: 5.01291	Sterimol/L: 20.541

Surface and Volume Properties
Accessible surface: 646.232	Positive charged surface: 371.306	Negative charged surface: 274.927	Volume: 368.75
Hydrophobic surface: 542.418	Hydrophilic surface: 103.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.