MMsINC Database Search


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MMsINC code: MMs00437314

Type: Neutral
Formula: C₁₆H₁₈N₆O₃S

SMILES:

S(CC=1NC(=O)NC(C=1C(OC)=O)c1ccccc1C)c1nnnn1C

InChI:

InChI=1/C16H18N6O3S/c1-9-6-4-5-7-10(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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8638 kcal/mol

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

Topological Properties
Globularity: 0.23746	Sterimol/B1: 4.51878	Sterimol/B2: 4.79198	Sterimol/B3: 5.04968
Sterimol/B4: 6.46307	Sterimol/L: 14.2667

Surface and Volume Properties
Accessible surface: 588.127	Positive charged surface: 348.963	Negative charged surface: 206.235	Volume: 328.5
Hydrophobic surface: 398.024	Hydrophilic surface: 190.103

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.