MMsINC Database Search


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MMsINC code: MMs02760497

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)c2cnc(nc2N)C2Oc3c(OC2)cccc3)cc1

InChI:

InChI=1/C18H14ClN3O4S/c19-11-5-7-12(8-6-11)27(23,24)16-9-21-18(22-17(16)20)15-10-25-13-3-1-2-4-14(13)26-15/h1-9,15H,10H2,(H2,20,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4091 kcal/mol

Physical Properties
Molecular Weight: 403.846 g/mol	logS: -4.86804	SlogP: 3.153	Reactive groups: 0

Topological Properties
Globularity: 0.0688937	Sterimol/B1: 3.80382	Sterimol/B2: 4.28815	Sterimol/B3: 4.4442
Sterimol/B4: 5.19982	Sterimol/L: 18.7973

Surface and Volume Properties
Accessible surface: 613.538	Positive charged surface: 322.882	Negative charged surface: 290.656	Volume: 332.375
Hydrophobic surface: 469.828	Hydrophilic surface: 143.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.