MMsINC Database Search


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MMsINC code: MMs02599676

Type: Neutral
Formula: C₁₂H₁₇N₃OS

SMILES:

S\C(=N/N=C\c1ccc(OCCCC)cc1)\N

InChI:

InChI=1/C12H17N3OS/c1-2-3-8-16-11-6-4-10(5-7-11)9-14-15-12(13)17/h4-7,9H,2-3,8H2,1H3,(H3,13,15,17)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5927 kcal/mol

Physical Properties
Molecular Weight: 251.354 g/mol	logS: -4.11001	SlogP: 2.4439	Reactive groups: 0

Topological Properties
Globularity: 0.0103332	Sterimol/B1: 2.46446	Sterimol/B2: 2.51173	Sterimol/B3: 3.21712
Sterimol/B4: 5.35695	Sterimol/L: 18.1526

Surface and Volume Properties
Accessible surface: 518.988	Positive charged surface: 342.604	Negative charged surface: 176.384	Volume: 248.125
Hydrophobic surface: 326.157	Hydrophilic surface: 192.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.