MMsINC Database Search


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MMsINC code: MMs01838121

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S=C(NCC1ONC(=C1)c1ccc(OC)cc1)NCc1cccnc1

InChI:

InChI=1/C18H20N4O2S/c1-23-15-6-4-14(5-7-15)17-9-16(24-22-17)12-21-18(25)20-11-13-3-2-8-19-10-13/h2-10,16,22H,11-12H2,1H3,(H2,20,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2292 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -3.70915	SlogP: 2.2652	Reactive groups: 1

Topological Properties
Globularity: 0.0224729	Sterimol/B1: 3.36136	Sterimol/B2: 3.55177	Sterimol/B3: 4.25798
Sterimol/B4: 4.85649	Sterimol/L: 22.5909

Surface and Volume Properties
Accessible surface: 650.852	Positive charged surface: 436.154	Negative charged surface: 214.699	Volume: 339.5
Hydrophobic surface: 471.882	Hydrophilic surface: 178.97

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.