MMsINC Database Search


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MMsINC code: MMs00648092

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₇S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1C(OC)=O

InChI:

InChI=1/C20H21ClN2O7S/c1-26-14-8-11(19(25)30-5)12(21)9-13(14)22-20(31)23-18(24)10-6-15(27-2)17(29-4)16(7-10)28-3/h6-9H,1-5H3,(H2,22,23,24,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.861 kcal/mol

Physical Properties
Molecular Weight: 468.914 g/mol	logS: -6.1359	SlogP: 3.2878	Reactive groups: 0

Topological Properties
Globularity: 0.0308255	Sterimol/B1: 2.10667	Sterimol/B2: 2.66779	Sterimol/B3: 5.18145
Sterimol/B4: 9.15293	Sterimol/L: 21.7116

Surface and Volume Properties
Accessible surface: 739.669	Positive charged surface: 545.431	Negative charged surface: 194.238	Volume: 400.375
Hydrophobic surface: 578.62	Hydrophilic surface: 161.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.