MMsINC Database Search


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MMsINC code: MMs00387250

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1)c1nnc(n1CCOC)-c1ccoc1C

InChI:

InChI=1/C18H20N4O3S/c1-13-15(8-10-25-13)17-20-21-18(22(17)9-11-24-2)26-12-16(23)19-14-6-4-3-5-7-14/h3-8,10H,9,11-12H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5452 kcal/mol

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -6.2373	SlogP: 3.49012	Reactive groups: 0

Topological Properties
Globularity: 0.0445991	Sterimol/B1: 2.21576	Sterimol/B2: 2.22983	Sterimol/B3: 5.80239
Sterimol/B4: 9.11701	Sterimol/L: 19.4643

Surface and Volume Properties
Accessible surface: 660.649	Positive charged surface: 402.155	Negative charged surface: 258.494	Volume: 346.25
Hydrophobic surface: 532.637	Hydrophilic surface: 128.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.