MMsINC Database Search


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MMsINC code: MMs00915546

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

S(CCC)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1OC

InChI:

InChI=1/C22H21N3OS/c1-3-13-27-22-20-17(16-9-5-4-6-10-16)14-25(21(20)23-15-24-22)18-11-7-8-12-19(18)26-2/h4-12,14-15H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.201 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -7.87097	SlogP: 5.5982	Reactive groups: 0

Topological Properties
Globularity: 0.0953853	Sterimol/B1: 2.52715	Sterimol/B2: 3.55238	Sterimol/B3: 4.9273
Sterimol/B4: 9.63939	Sterimol/L: 17.4585

Surface and Volume Properties
Accessible surface: 654.052	Positive charged surface: 453.194	Negative charged surface: 196.01	Volume: 369.75
Hydrophobic surface: 560.125	Hydrophilic surface: 93.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.