MMsINC Database Search


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MMsINC code: MMs02311373

Type: Neutral
Formula: C₁₁H₁₄N₄O₂S

SMILES:

S=C1N=CNc2n(cnc12)C1OC(CCC1)CO

InChI:

InChI=1/C11H14N4O2S/c16-4-7-2-1-3-8(17-7)15-6-14-9-10(15)12-5-13-11(9)18/h5-8,16H,1-4H2,(H,12,13,18)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.209 kcal/mol

Physical Properties
Molecular Weight: 266.325 g/mol	logS: -2.8784	SlogP: 1.1679	Reactive groups: 0

Topological Properties
Globularity: 0.184749	Sterimol/B1: 3.4101	Sterimol/B2: 4.14804	Sterimol/B3: 4.46626
Sterimol/B4: 5.94022	Sterimol/L: 11.9962

Surface and Volume Properties
Accessible surface: 442.474	Positive charged surface: 295.143	Negative charged surface: 147.331	Volume: 233.375
Hydrophobic surface: 244.364	Hydrophilic surface: 198.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.