MMsINC Database Search


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MMsINC code: MMs02985203

Type: Neutral
Formula: C₂₁H₂₃N₅O₂S

SMILES:

S=C1Nc2c(ccc(c2)C(=O)N2CCN(CC2)c2ncccc2)C(=O)N1CCC

InChI:

InChI=1/C21H23N5O2S/c1-2-9-26-20(28)16-7-6-15(14-17(16)23-21(26)29)19(27)25-12-10-24(11-13-25)18-5-3-4-8-22-18/h3-8,14H,2,9-13H2,1H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.472 kcal/mol

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -4.5597	SlogP: 2.6066	Reactive groups: 0

Topological Properties
Globularity: 0.050892	Sterimol/B1: 3.74286	Sterimol/B2: 4.4306	Sterimol/B3: 4.60373
Sterimol/B4: 6.4537	Sterimol/L: 20.2319

Surface and Volume Properties
Accessible surface: 667.274	Positive charged surface: 439.156	Negative charged surface: 228.118	Volume: 382
Hydrophobic surface: 473.047	Hydrophilic surface: 194.227

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.