MMsINC Database Search


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MMsINC code: MMs01529064

Type: Neutral
Formula: C₁₃H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(N)c(NCCC)cc1

InChI:

InChI=1/C13H23N3O2S/c1-4-9-15-13-8-7-11(10-12(13)14)19(17,18)16(5-2)6-3/h7-8,10,15H,4-6,9,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0231 kcal/mol

Physical Properties
Molecular Weight: 285.412 g/mol	logS: -1.99918	SlogP: 2.1212	Reactive groups: 0

Topological Properties
Globularity: 0.062025	Sterimol/B1: 3.19364	Sterimol/B2: 3.75139	Sterimol/B3: 4.51725
Sterimol/B4: 6.05924	Sterimol/L: 16.3592

Surface and Volume Properties
Accessible surface: 533.689	Positive charged surface: 366.688	Negative charged surface: 167.001	Volume: 280.875
Hydrophobic surface: 351.077	Hydrophilic surface: 182.612

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.