MMsINC Database Search


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MMsINC code: MMs02670218

Type: Neutral
Formula: C₁₇H₂₀N₄OS

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)c1nc(ccn1)C

InChI:

InChI=1/C17H20N4OS/c1-14-7-8-18-17(19-14)23-13-16(22)21-11-9-20(10-12-21)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.62 kcal/mol

Physical Properties
Molecular Weight: 328.44 g/mol	logS: -4.16144	SlogP: 2.22592	Reactive groups: 0

Topological Properties
Globularity: 0.0382496	Sterimol/B1: 2.74928	Sterimol/B2: 4.53171	Sterimol/B3: 4.63877
Sterimol/B4: 4.75464	Sterimol/L: 19.1514

Surface and Volume Properties
Accessible surface: 595.998	Positive charged surface: 399.468	Negative charged surface: 196.53	Volume: 317
Hydrophobic surface: 490.17	Hydrophilic surface: 105.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.