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MMsINC code: MMs02075144

Type: Neutral
Formula: C₁₅H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCCN(C)C)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C15H21N3O3S/c1-17(2)8-6-16-22(20,21)13-9-11-3-4-14(19)18-7-5-12(10-13)15(11)18/h9-10,16H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.686 kcal/mol

Physical Properties
Molecular Weight: 323.417 g/mol	logS: -1.46651	SlogP: 0.36174	Reactive groups: 0

Topological Properties
Globularity: 0.102234	Sterimol/B1: 3.22453	Sterimol/B2: 4.42154	Sterimol/B3: 4.4585
Sterimol/B4: 6.27813	Sterimol/L: 15.3929

Surface and Volume Properties
Accessible surface: 558.871	Positive charged surface: 407.45	Negative charged surface: 151.422	Volume: 293
Hydrophobic surface: 432.17	Hydrophilic surface: 126.701

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

MMs02075145
IFLAB-ZINC05153451