MMsINC Database Search


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MMsINC code: MMs02000664

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc2c(ncc(S(=O)(=O)c3ccccc3)c2N2CCCCC2C)cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-15-7-5-6-12-24(15)21-18-13-16(22)10-11-19(18)23-14-20(21)27(25,26)17-8-3-2-4-9-17/h2-4,8-11,13-15H,5-7,12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.834 kcal/mol

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

Topological Properties
Globularity: 0.262013	Sterimol/B1: 2.53393	Sterimol/B2: 5.26822	Sterimol/B3: 5.80318
Sterimol/B4: 6.16434	Sterimol/L: 13.5788

Surface and Volume Properties
Accessible surface: 552.132	Positive charged surface: 300.2	Negative charged surface: 250.563	Volume: 357.75
Hydrophobic surface: 471.747	Hydrophilic surface: 80.385

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.