MMsINC Database Search


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MMsINC code: MMs00877993

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCCN1CCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C15H19N3O2S/c19-21(20,17-9-12-18-10-1-2-11-18)14-7-3-5-13-6-4-8-16-15(13)14/h3-8,17H,1-2,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0635 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -2.26167	SlogP: 1.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0908712	Sterimol/B1: 2.10434	Sterimol/B2: 5.10563	Sterimol/B3: 5.16423
Sterimol/B4: 5.66214	Sterimol/L: 14.2569

Surface and Volume Properties
Accessible surface: 518.683	Positive charged surface: 335.523	Negative charged surface: 177.624	Volume: 283.25
Hydrophobic surface: 426.261	Hydrophilic surface: 92.422

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

MMs00877994
CHEMDIV-ZINC02465301