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MMsINC code: MMs01718646

Type: Neutral
Formula: C₁₆H₂₄N₄O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)NC1C2CCN(C1)CC2

InChI:

InChI=1/C16H24N4O2S/c21-23(22,20-7-1-2-8-20)14-3-4-16(17-11-14)18-15-12-19-9-5-13(15)6-10-19/h3-4,11,13,15H,1-2,5-10,12H2,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1042 kcal/mol

Physical Properties
Molecular Weight: 336.46 g/mol	logS: -1.37584	SlogP: 1.3722	Reactive groups: 0

Topological Properties
Globularity: 0.0806264	Sterimol/B1: 3.16919	Sterimol/B2: 4.08573	Sterimol/B3: 4.32979
Sterimol/B4: 5.29478	Sterimol/L: 16.5327

Surface and Volume Properties
Accessible surface: 564.336	Positive charged surface: 428.658	Negative charged surface: 135.678	Volume: 311.125
Hydrophobic surface: 468.439	Hydrophilic surface: 95.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01718647
ENAMINE-ZINC07003447