MMsINC Database Search


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MMsINC code: MMs01017364

Type: Neutral
Formula: C₁₆H₂₀N₄O₂S

SMILES:

S(=O)(=O)(NC1CCN(CC1)c1ncccn1)c1ccc(cc1)C

InChI:

InChI=1/C16H20N4O2S/c1-13-3-5-15(6-4-13)23(21,22)19-14-7-11-20(12-8-14)16-17-9-2-10-18-16/h2-6,9-10,14,19H,7-8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6046 kcal/mol

Physical Properties
Molecular Weight: 332.428 g/mol	logS: -3.47551	SlogP: 1.73232	Reactive groups: 0

Topological Properties
Globularity: 0.0819482	Sterimol/B1: 2.2965	Sterimol/B2: 3.43393	Sterimol/B3: 3.77264
Sterimol/B4: 8.01125	Sterimol/L: 16.1014

Surface and Volume Properties
Accessible surface: 575.046	Positive charged surface: 392.077	Negative charged surface: 182.969	Volume: 309.5
Hydrophobic surface: 464.629	Hydrophilic surface: 110.417

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.