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ASINEX-ZINC04909743

MMsINC code: MMs00403184

Type: Neutral
Formula: C₁₈H₂₂N₄O₃S

SMILES:

s1ccnc1NC(=O)CN1CCC(NC(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C18H22N4O3S/c1-25-15-4-2-13(3-5-15)17(24)20-14-6-9-22(10-7-14)12-16(23)21-18-19-8-11-26-18/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,20,24)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.575 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.465 g/mol	logS: -3.49946	SlogP: 1.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0487095	Sterimol/B1: 2.02278	Sterimol/B2: 4.1829	Sterimol/B3: 5.66523
Sterimol/B4: 5.9258	Sterimol/L: 21.903

Surface and Volume Properties
Accessible surface: 647.276	Positive charged surface: 450.566	Negative charged surface: 196.71	Volume: 346.375
Hydrophobic surface: 531.561	Hydrophilic surface: 115.715

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

MMs00403185
ASINEX-ZINC04909743