MMsINC Database Search


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MMsINC code: MMs02525656

Type: Neutral
Formula: C₂₀H₂₁N₅O₂S

SMILES:

S=C1Nc2c(cccc2)C(=O)N1CCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H21N5O2S/c26-18(24-13-11-23(12-14-24)17-7-3-4-9-21-17)8-10-25-19(27)15-5-1-2-6-16(15)22-20(25)28/h1-7,9H,8,10-14H2,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.88 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -3.93908	SlogP: 1.9731	Reactive groups: 0

Topological Properties
Globularity: 0.0611494	Sterimol/B1: 2.34592	Sterimol/B2: 3.91451	Sterimol/B3: 5.5206
Sterimol/B4: 6.69113	Sterimol/L: 19.5829

Surface and Volume Properties
Accessible surface: 647.069	Positive charged surface: 413.632	Negative charged surface: 233.436	Volume: 362.875
Hydrophobic surface: 482.47	Hydrophilic surface: 164.599

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.