MMsINC Database Search


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MMsINC code: MMs02039832

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)c2cnc3c(cccc3)c2N2CCC(CC2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.668 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.86904	SlogP: 4.9573	Reactive groups: 0

Topological Properties
Globularity: 0.222327	Sterimol/B1: 2.38903	Sterimol/B2: 4.44782	Sterimol/B3: 4.78385
Sterimol/B4: 9.70662	Sterimol/L: 14.2466

Surface and Volume Properties
Accessible surface: 571.751	Positive charged surface: 307.904	Negative charged surface: 261.27	Volume: 359.5
Hydrophobic surface: 472.169	Hydrophilic surface: 99.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.