MMsINC Database Search


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MMsINC code: MMs02780112

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S₂

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2cc(SC)ccc2)ccc1C

InChI:

InChI=1/C22H21ClN2O3S2/c1-16-11-12-18(14-21(16)23)25(30(27,28)20-9-4-3-5-10-20)15-22(26)24-17-7-6-8-19(13-17)29-2/h3-14H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.195 kcal/mol

Physical Properties
Molecular Weight: 461.006 g/mol	logS: -7.03489	SlogP: 5.20432	Reactive groups: 0

Topological Properties
Globularity: 0.0795396	Sterimol/B1: 2.06993	Sterimol/B2: 4.38481	Sterimol/B3: 4.46709
Sterimol/B4: 11.6031	Sterimol/L: 19.0754

Surface and Volume Properties
Accessible surface: 720.028	Positive charged surface: 351.465	Negative charged surface: 368.563	Volume: 407.875
Hydrophobic surface: 598.117	Hydrophilic surface: 121.911

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.