MMsINC Database Search


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MMsINC code: MMs02967273

Type: Neutral
Formula: C₂₁H₂₃N₅O₂S

SMILES:

S=C1Nc2ncccc2C(=O)N1CC(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.11 kcal/mol

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -4.69155	SlogP: 2.19984	Reactive groups: 0

Topological Properties
Globularity: 0.0354346	Sterimol/B1: 3.24232	Sterimol/B2: 4.05577	Sterimol/B3: 5.18635
Sterimol/B4: 5.65903	Sterimol/L: 20.4403

Surface and Volume Properties
Accessible surface: 663.88	Positive charged surface: 418.406	Negative charged surface: 245.474	Volume: 381.875
Hydrophobic surface: 481.389	Hydrophilic surface: 182.491

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.