MMsINC Database Search


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MMsINC code: MMs01043496

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)c2cnc3c(cccc3)c2N2CCCCC2C)cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-15-6-4-5-13-24(15)21-18-7-2-3-8-19(18)23-14-20(21)27(25,26)17-11-9-16(22)10-12-17/h2-3,7-12,14-15H,4-6,13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.028 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.68103	SlogP: 5.0998	Reactive groups: 0

Topological Properties
Globularity: 0.298134	Sterimol/B1: 2.08273	Sterimol/B2: 4.53744	Sterimol/B3: 6.44754
Sterimol/B4: 6.90633	Sterimol/L: 14.6003

Surface and Volume Properties
Accessible surface: 567.688	Positive charged surface: 297.898	Negative charged surface: 267.642	Volume: 357.25
Hydrophobic surface: 481.504	Hydrophilic surface: 86.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.