MMsINC Database Search


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MMsINC code: MMs02597151

Type: Neutral
Formula: C₁₅H₂₁N₃OS

SMILES:

S\C(=N/N=C\c1ccc(OCCCC)cc1)\NCC=C

InChI:

InChI=1/C15H21N3OS/c1-3-5-11-19-14-8-6-13(7-9-14)12-17-18-15(20)16-10-4-2/h4,6-9,12H,2-3,5,10-11H2,1H3,(H2,16,18,20)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9966 kcal/mol

Physical Properties
Molecular Weight: 291.419 g/mol	logS: -4.50025	SlogP: 3.2608	Reactive groups: 0

Topological Properties
Globularity: 0.0132104	Sterimol/B1: 2.60447	Sterimol/B2: 2.85399	Sterimol/B3: 3.9299
Sterimol/B4: 7.34257	Sterimol/L: 18.6335

Surface and Volume Properties
Accessible surface: 600.924	Positive charged surface: 385.015	Negative charged surface: 215.909	Volume: 296.5
Hydrophobic surface: 397.982	Hydrophilic surface: 202.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.