MMsINC Database Search


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MMsINC code: MMs01238651

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1cc(c2c1ncnc2NCCc1cc(OC)c(OC)cc1)-c1ccccc1

InChI:

InChI=1/C22H21N3O2S/c1-26-18-9-8-15(12-19(18)27-2)10-11-23-21-20-17(16-6-4-3-5-7-16)13-28-22(20)25-14-24-21/h3-9,12-14H,10-11H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.73 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -7.0169	SlogP: 5.03007	Reactive groups: 0

Topological Properties
Globularity: 0.143084	Sterimol/B1: 2.23711	Sterimol/B2: 6.12373	Sterimol/B3: 6.3736
Sterimol/B4: 7.30267	Sterimol/L: 17.7686

Surface and Volume Properties
Accessible surface: 661.675	Positive charged surface: 441.676	Negative charged surface: 215.439	Volume: 372
Hydrophobic surface: 563.438	Hydrophilic surface: 98.237

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.