MMsINC Database Search


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MMsINC code: MMs03139765

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S=C(N\N=C\c1ccc(OCCOCCOc2ccccc2C)cc1)N

InChI:

InChI=1/C19H23N3O3S/c1-15-4-2-3-5-18(15)25-13-11-23-10-12-24-17-8-6-16(7-9-17)14-21-22-19(20)26/h2-9,14H,10-13H2,1H3,(H3,20,22,26)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1247 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -4.76917	SlogP: 2.63652	Reactive groups: 0

Topological Properties
Globularity: 0.0816018	Sterimol/B1: 2.08597	Sterimol/B2: 3.10179	Sterimol/B3: 6.41573
Sterimol/B4: 7.40257	Sterimol/L: 21.2409

Surface and Volume Properties
Accessible surface: 726.393	Positive charged surface: 462.213	Negative charged surface: 264.179	Volume: 361.25
Hydrophobic surface: 530.847	Hydrophilic surface: 195.546

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.