MMsINC Database Search


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MMsINC code: MMs00670415

Type: Neutral
Formula: C₂₁H₂₅N₅O₂S

SMILES:

S(CC(=O)Nc1ncccc1C)c1nnc(n1C)COc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H25N5O2S/c1-14(2)16-7-9-17(10-8-16)28-12-18-24-25-21(26(18)4)29-13-19(27)23-20-15(3)6-5-11-22-20/h5-11,14H,12-13H2,1-4H3,(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4097 kcal/mol

Physical Properties
Molecular Weight: 411.53 g/mol	logS: -5.86501	SlogP: 4.57732	Reactive groups: 0

Topological Properties
Globularity: 0.0187184	Sterimol/B1: 1.969	Sterimol/B2: 3.11119	Sterimol/B3: 4.18865
Sterimol/B4: 6.72662	Sterimol/L: 24.3432

Surface and Volume Properties
Accessible surface: 740.712	Positive charged surface: 484.511	Negative charged surface: 256.201	Volume: 396.5
Hydrophobic surface: 562.425	Hydrophilic surface: 178.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.