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MMsINC code: MMs03562243

Type: Neutral
Formula: C₁₃H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)CN1CCNCC1

InChI:

InChI=1/C13H21N3O2S/c1-15(2)19(17,18)13-5-3-12(4-6-13)11-16-9-7-14-8-10-16/h3-6,14H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9475 kcal/mol

Physical Properties
Molecular Weight: 283.396 g/mol	logS: -1.08567	SlogP: 0.6085	Reactive groups: 0

Topological Properties
Globularity: 0.0728793	Sterimol/B1: 2.62434	Sterimol/B2: 3.84672	Sterimol/B3: 3.94663
Sterimol/B4: 5.18182	Sterimol/L: 15.4897

Surface and Volume Properties
Accessible surface: 513.461	Positive charged surface: 402.961	Negative charged surface: 110.5	Volume: 271.75
Hydrophobic surface: 418.171	Hydrophilic surface: 95.29

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

MMs03562244
PUBCHEM-ZINC06145052