MMsINC Database Search


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MMsINC code: MMs00915547

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.372 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -7.99641	SlogP: 5.5966	Reactive groups: 0

Topological Properties
Globularity: 0.108221	Sterimol/B1: 3.05347	Sterimol/B2: 3.71831	Sterimol/B3: 5.07777
Sterimol/B4: 8.57495	Sterimol/L: 15.9949

Surface and Volume Properties
Accessible surface: 641.798	Positive charged surface: 427.644	Negative charged surface: 209.431	Volume: 366
Hydrophobic surface: 543.709	Hydrophilic surface: 98.089

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.