MMsINC Database Search


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MMsINC code: MMs00175326

Type: Neutral
Formula: C₁₈H₂₂N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H22N4O2S/c1-13-11-14(2)20-18(19-13)25-12-17(23)21-15-3-5-16(6-4-15)22-7-9-24-10-8-22/h3-6,11H,7-10,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.547 kcal/mol

Physical Properties
Molecular Weight: 358.466 g/mol	logS: -4.75298	SlogP: 2.66084	Reactive groups: 0

Topological Properties
Globularity: 0.0191474	Sterimol/B1: 2.11423	Sterimol/B2: 2.5362	Sterimol/B3: 3.91858
Sterimol/B4: 6.70449	Sterimol/L: 20.6752

Surface and Volume Properties
Accessible surface: 636.772	Positive charged surface: 442.433	Negative charged surface: 194.339	Volume: 337.375
Hydrophobic surface: 508.152	Hydrophilic surface: 128.62

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.