MMsINC Database Search


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MMsINC code: MMs01528393

Type: Neutral
Formula: C₁₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc(N)c(NCCCC)cc1

InChI:

InChI=1/C12H21N3O2S/c1-4-5-8-14-12-7-6-10(9-11(12)13)18(16,17)15(2)3/h6-7,9,14H,4-5,8,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9901 kcal/mol

Physical Properties
Molecular Weight: 271.385 g/mol	logS: -1.85998	SlogP: 1.7311	Reactive groups: 0

Topological Properties
Globularity: 0.048199	Sterimol/B1: 3.16758	Sterimol/B2: 3.59393	Sterimol/B3: 4.24364
Sterimol/B4: 5.42561	Sterimol/L: 16.507

Surface and Volume Properties
Accessible surface: 514.894	Positive charged surface: 382.266	Negative charged surface: 132.628	Volume: 264.375
Hydrophobic surface: 368.849	Hydrophilic surface: 146.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.