MMsINC Database Search


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MMsINC code: MMs02940452

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S₂

SMILES:

Clc1ccc(SCCNC(=O)c2ccccc2N(S(=O)(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C22H21ClN2O3S2/c1-25(30(27,28)19-7-3-2-4-8-19)21-10-6-5-9-20(21)22(26)24-15-16-29-18-13-11-17(23)12-14-18/h2-14H,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8725 kcal/mol

Physical Properties
Molecular Weight: 461.006 g/mol	logS: -6.81846	SlogP: 4.6872	Reactive groups: 0

Topological Properties
Globularity: 0.0467215	Sterimol/B1: 2.1805	Sterimol/B2: 3.62268	Sterimol/B3: 6.37618
Sterimol/B4: 6.83243	Sterimol/L: 22.4352

Surface and Volume Properties
Accessible surface: 720.164	Positive charged surface: 364.649	Negative charged surface: 355.515	Volume: 407.75
Hydrophobic surface: 621.228	Hydrophilic surface: 98.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.