MMsINC Database Search


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MMsINC code: MMs01695517

Type: Neutral
Formula: C₁₇H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(nc1)N\N=C\c1ccccc1O

InChI:

InChI=1/C17H20N4O3S/c22-16-7-3-2-6-14(16)12-19-20-17-9-8-15(13-18-17)25(23,24)21-10-4-1-5-11-21/h2-3,6-9,12-13,22H,1,4-5,10-11H2,(H,18,20)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6917 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -2.36579	SlogP: 2.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0384532	Sterimol/B1: 2.97342	Sterimol/B2: 4.06374	Sterimol/B3: 4.98775
Sterimol/B4: 5.53379	Sterimol/L: 18.9148

Surface and Volume Properties
Accessible surface: 610.558	Positive charged surface: 403.53	Negative charged surface: 207.028	Volume: 329.5
Hydrophobic surface: 468.759	Hydrophilic surface: 141.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.