MMsINC Database Search


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MMsINC code: MMs00437317

Type: Neutral
Formula: C₁₆H₁₈N₆O₃S

SMILES:

S(CC=1NC(=O)NC(C=1C(OC)=O)c1ccc(cc1)C)c1nnnn1C

InChI:

InChI=1/C16H18N6O3S/c1-9-4-6-10(7-5-9)13-12(14(23)25-3)11(17-15(24)18-13)8-26-16-19-20-21-22(16)2/h4-7,13H,8H2,1-3H3,(H2,17,18,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.979 kcal/mol

Physical Properties
Molecular Weight: 374.425 g/mol	logS: -4.24619	SlogP: 1.54652	Reactive groups: 0

Topological Properties
Globularity: 0.0832525	Sterimol/B1: 2.97438	Sterimol/B2: 4.34556	Sterimol/B3: 4.69934
Sterimol/B4: 7.08609	Sterimol/L: 17.3345

Surface and Volume Properties
Accessible surface: 611.67	Positive charged surface: 370.478	Negative charged surface: 206.906	Volume: 329.75
Hydrophobic surface: 415.056	Hydrophilic surface: 196.614

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.