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MMsINC code: MMs01680141

Type: Neutral
Formula: C₂₀H₂₁N₅O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1nc2n(c1)C=CC=C2C)c1ccccc1C#N

InChI:

InChI=1/C20H21N5O2S/c1-16-5-4-8-24-15-18(22-20(16)24)14-23-9-11-25(12-10-23)28(26,27)19-7-3-2-6-17(19)13-21/h2-8,15H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0819 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -2.86471	SlogP: 2.41528	Reactive groups: 0

Topological Properties
Globularity: 0.107497	Sterimol/B1: 2.71246	Sterimol/B2: 3.09608	Sterimol/B3: 6.03009
Sterimol/B4: 6.95984	Sterimol/L: 16.7283

Surface and Volume Properties
Accessible surface: 640.012	Positive charged surface: 381.849	Negative charged surface: 258.163	Volume: 363.625
Hydrophobic surface: 509.853	Hydrophilic surface: 130.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01680142
ENAMINE-ZINC06589102