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MMsINC code: MMs03082323

Type: Neutral
Formula: C₁₃H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NC(CCCCN)C(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C13H21N3O3S/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0927 kcal/mol

Physical Properties
Molecular Weight: 299.395 g/mol	logS: -2.27201	SlogP: 0.25622	Reactive groups: 0

Topological Properties
Globularity: 0.0614158	Sterimol/B1: 3.22803	Sterimol/B2: 3.64352	Sterimol/B3: 4.158
Sterimol/B4: 5.44694	Sterimol/L: 17.1467

Surface and Volume Properties
Accessible surface: 538.05	Positive charged surface: 358.172	Negative charged surface: 179.878	Volume: 277.875
Hydrophobic surface: 318.57	Hydrophilic surface: 219.48

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03082324
PUBCHEM-ZINC03874368