MMsINC Database Search


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MMsINC code: MMs02618964

Type: Neutral
Formula: C₁₆H₁₅N₅O₂S

SMILES:

S=C1NN=C(N1\N=C/c1cc(OCC)c(O)cc1)c1ccncc1

InChI:

InChI=1/C16H15N5O2S/c1-2-23-14-9-11(3-4-13(14)22)10-18-21-15(19-20-16(21)24)12-5-7-17-8-6-12/h3-10,22H,2H2,1H3,(H,20,24)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.819 kcal/mol

Physical Properties
Molecular Weight: 341.395 g/mol	logS: -3.82711	SlogP: 2.0717	Reactive groups: 0

Topological Properties
Globularity: 0.107916	Sterimol/B1: 3.71775	Sterimol/B2: 4.06738	Sterimol/B3: 5.50009
Sterimol/B4: 5.94454	Sterimol/L: 16.0627

Surface and Volume Properties
Accessible surface: 560.655	Positive charged surface: 360.889	Negative charged surface: 199.767	Volume: 304.125
Hydrophobic surface: 330.322	Hydrophilic surface: 230.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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.