MMsINC Database Search


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MMsINC code: MMs02764222

Type: Neutral
Formula: C₂₅H₂₇ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H27ClN2O4S/c1-19(2)27-33(30,31)22-13-14-24(23(26)15-22)32-18-25(29)28(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-15,19,27H,16-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3189 kcal/mol

Physical Properties
Molecular Weight: 487.02 g/mol	logS: -6.26433	SlogP: 5.1673	Reactive groups: 0

Topological Properties
Globularity: 0.0620147	Sterimol/B1: 3.90547	Sterimol/B2: 5.34361	Sterimol/B3: 6.33995
Sterimol/B4: 8.00365	Sterimol/L: 18.187

Surface and Volume Properties
Accessible surface: 770.863	Positive charged surface: 397.801	Negative charged surface: 373.061	Volume: 451.375
Hydrophobic surface: 613.78	Hydrophilic surface: 157.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.