MMsINC Database Search


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MMsINC code: MMs03425854

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

s1c2cc(ccc2nc1-c1ccc(N=Nc2cc(ccc2O)CC)cc1)C

InChI:

InChI=1/C22H19N3OS/c1-3-15-5-11-20(26)19(13-15)25-24-17-8-6-16(7-9-17)22-23-18-10-4-14(2)12-21(18)27-22/h4-13,26H,3H2,1-2H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9487 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -7.74956	SlogP: 6.95509	Reactive groups: 0

Topological Properties
Globularity: 0.00683076	Sterimol/B1: 2.07442	Sterimol/B2: 2.43381	Sterimol/B3: 3.44276
Sterimol/B4: 7.33105	Sterimol/L: 21.2955

Surface and Volume Properties
Accessible surface: 688.31	Positive charged surface: 388.777	Negative charged surface: 299.533	Volume: 359.125
Hydrophobic surface: 592.282	Hydrophilic surface: 96.028

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.