MMsINC Database Search


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MMsINC code: MMs02024382

Type: Neutral
Formula: C₁₆H₁₇N₅O₃S

SMILES:

S(C(C(OCC)=O)C)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C16H17N5O3S/c1-4-24-16(22)10(2)25-15-13-14(17-9-18-15)21(20-19-13)11-5-7-12(23-3)8-6-11/h5-10H,4H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.831 kcal/mol

Physical Properties
Molecular Weight: 359.41 g/mol	logS: -4.98752	SlogP: 2.2628	Reactive groups: 0

Topological Properties
Globularity: 0.0180759	Sterimol/B1: 2.5448	Sterimol/B2: 3.59605	Sterimol/B3: 4.52368
Sterimol/B4: 4.74496	Sterimol/L: 21.756

Surface and Volume Properties
Accessible surface: 623.734	Positive charged surface: 397.39	Negative charged surface: 226.344	Volume: 323.375
Hydrophobic surface: 409.531	Hydrophilic surface: 214.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.