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MMsINC code: MMs03211306

Type: Neutral
Formula: C₁₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NCCN(CC)CC)c1ccc(N)cc1

InChI:

InChI=1/C12H21N3O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1011 kcal/mol

Physical Properties
Molecular Weight: 271.385 g/mol	logS: -1.49605	SlogP: 0.8889	Reactive groups: 0

Topological Properties
Globularity: 0.0771447	Sterimol/B1: 3.28383	Sterimol/B2: 3.71174	Sterimol/B3: 4.38212
Sterimol/B4: 6.15644	Sterimol/L: 14.7813

Surface and Volume Properties
Accessible surface: 515.724	Positive charged surface: 341.453	Negative charged surface: 174.271	Volume: 262.25
Hydrophobic surface: 327.327	Hydrophilic surface: 188.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03211307
PUBCHEM-ZINC05139316