MMsINC Database Search


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MMsINC code: MMs01031356

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCC(N(C)c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-24(19-10-6-3-7-11-19)21(17-8-4-2-5-9-17)16-23-27(25,26)20-14-12-18(22)13-15-20/h2-15,21,23H,16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.802 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.4468	SlogP: 4.5915	Reactive groups: 0

Topological Properties
Globularity: 0.199241	Sterimol/B1: 2.6797	Sterimol/B2: 4.46471	Sterimol/B3: 6.42687
Sterimol/B4: 7.53858	Sterimol/L: 15.951

Surface and Volume Properties
Accessible surface: 644.772	Positive charged surface: 305.243	Negative charged surface: 339.529	Volume: 368.5
Hydrophobic surface: 571.331	Hydrophilic surface: 73.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.