MMsINC Database Search


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MMsINC code: MMs03521737

Type: Neutral
Formula: C₁₆H₁₄ClN₅O₄S

SMILES:

ClC=1C=CC(=O)/C(=N/Nc2c(nn(c2O)-c2cc(S(=O)(=O)N)ccc2)C)/C=1

InChI:

InChI=1/C16H14ClN5O4S/c1-9-15(20-19-13-7-10(17)5-6-14(13)23)16(24)22(21-9)11-3-2-4-12(8-11)27(18,25)26/h2-8,20,24H,1H3,(H2,18,25,26)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.882 kcal/mol

Physical Properties
Molecular Weight: 407.838 g/mol	logS: -4.50369	SlogP: 1.67212	Reactive groups: 1

Topological Properties
Globularity: 0.0480267	Sterimol/B1: 2.18991	Sterimol/B2: 3.26142	Sterimol/B3: 4.4403
Sterimol/B4: 8.10971	Sterimol/L: 18.6292

Surface and Volume Properties
Accessible surface: 629.376	Positive charged surface: 287.483	Negative charged surface: 341.892	Volume: 331.5
Hydrophobic surface: 397.412	Hydrophilic surface: 231.964

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.