MMsINC Database Search


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MMsINC code: MMs01190551

Type: Neutral
Formula: C₂₁H₂₃N₅OS

SMILES:

S(Cc1cc(ccc1)C(=O)NCc1ncccc1)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C21H23N5OS/c1-15-11-19(26(2)3)25-21(24-15)28-14-16-7-6-8-17(12-16)20(27)23-13-18-9-4-5-10-22-18/h4-12H,13-14H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6259 kcal/mol

Physical Properties
Molecular Weight: 393.515 g/mol	logS: -5.03965	SlogP: 4.00112	Reactive groups: 0

Topological Properties
Globularity: 0.040508	Sterimol/B1: 2.13356	Sterimol/B2: 2.95129	Sterimol/B3: 5.85954
Sterimol/B4: 8.02467	Sterimol/L: 22.3568

Surface and Volume Properties
Accessible surface: 722.55	Positive charged surface: 495.611	Negative charged surface: 226.939	Volume: 386.375
Hydrophobic surface: 600.444	Hydrophilic surface: 122.106

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.