MMsINC Database Search


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MMsINC code: MMs02045245

Type: Neutral
Formula: C₂₃H₂₁N₅OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C23H21N5OS/c1-15-7-8-19(16(2)11-15)28-22-18(12-26-28)23(25-14-24-22)30-13-21(29)27-10-9-17-5-3-4-6-20(17)27/h3-8,11-12,14H,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.336 kcal/mol

Physical Properties
Molecular Weight: 415.521 g/mol	logS: -7.09419	SlogP: 4.11371	Reactive groups: 0

Topological Properties
Globularity: 0.0179321	Sterimol/B1: 3.02126	Sterimol/B2: 3.64656	Sterimol/B3: 3.75648
Sterimol/B4: 6.46295	Sterimol/L: 20.5778

Surface and Volume Properties
Accessible surface: 682.407	Positive charged surface: 430.916	Negative charged surface: 247.138	Volume: 391.375
Hydrophobic surface: 562.762	Hydrophilic surface: 119.645

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

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Ions/Tautomers related molecules: no related molecules available.