MMsINC Database Search


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MMsINC code: MMs02850122

Type: Neutral
Formula: C₁₇H₁₃ClN₄O₅S

SMILES:

Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1

InChI:

InChI=1/C17H13ClN4O5S/c18-9-1-6-14-12(7-9)13(23)8-15(27-14)16(24)21-10-2-4-11(5-3-10)28(25,26)22-17(19)20/h1-8H,(H,21,24)(H4,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.998 kcal/mol

Physical Properties
Molecular Weight: 420.833 g/mol	logS: -6.08446	SlogP: 1.3998	Reactive groups: 1

Topological Properties
Globularity: 0.022788	Sterimol/B1: 2.7633	Sterimol/B2: 3.60475	Sterimol/B3: 4.60691
Sterimol/B4: 5.56993	Sterimol/L: 21.5511

Surface and Volume Properties
Accessible surface: 650.358	Positive charged surface: 315.454	Negative charged surface: 334.904	Volume: 336.875
Hydrophobic surface: 372.392	Hydrophilic surface: 277.966

Pharmacophoric Properties
Hydrogen bond donors: 3	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.