MMsINC Database Search


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MMsINC code: MMs01337688

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅S₂

SMILES:

Clc1cc(NC(=O)CSc2oc3c(n2)cc(S(=O)(=O)CC)cc3)c(OC)cc1

InChI:

InChI=1/C18H17ClN2O5S2/c1-3-28(23,24)12-5-7-16-14(9-12)21-18(26-16)27-10-17(22)20-13-8-11(19)4-6-15(13)25-2/h4-9H,3,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0341 kcal/mol

Physical Properties
Molecular Weight: 440.928 g/mol	logS: -6.88703	SlogP: 4.0142	Reactive groups: 0

Topological Properties
Globularity: 0.0140799	Sterimol/B1: 2.41795	Sterimol/B2: 4.34727	Sterimol/B3: 5.47285
Sterimol/B4: 5.66129	Sterimol/L: 21.7351

Surface and Volume Properties
Accessible surface: 691.587	Positive charged surface: 371.085	Negative charged surface: 320.502	Volume: 364.5
Hydrophobic surface: 484.585	Hydrophilic surface: 207.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.