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MMsINC code: MMs03217130

Type: Neutral
Formula: C₁₆H₁₃ClN₄O₄S

SMILES:

Clc1cc(N)ccc1N=Nc1c2c(cc(S(O)(=O)=O)cc2O)ccc1N

InChI:

InChI=1/C16H13ClN4O4S/c17-11-6-9(18)2-4-13(11)20-21-16-12(19)3-1-8-5-10(26(23,24)25)7-14(22)15(8)16/h1-7,22H,18-19H2,(H,23,24,25)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.313 kcal/mol

Physical Properties
Molecular Weight: 392.823 g/mol	logS: -5.01973	SlogP: 3.4596	Reactive groups: 0

Topological Properties
Globularity: 0.037563	Sterimol/B1: 2.73035	Sterimol/B2: 3.2615	Sterimol/B3: 4.40299
Sterimol/B4: 7.49548	Sterimol/L: 17.0866

Surface and Volume Properties
Accessible surface: 583.253	Positive charged surface: 283.851	Negative charged surface: 288.588	Volume: 316.25
Hydrophobic surface: 329.52	Hydrophilic surface: 253.733

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03217131
PUBCHEM-ZINC05161679