MMsINC Database Search


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MMsINC code: MMs03577647

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)c1ccccc1)N(C)C

InChI:

InChI=1/C15H23N3O3S/c1-17(2)22(20,21)18(14-10-4-3-5-11-14)12-15(19)16-13-8-6-7-9-13/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8673 kcal/mol

Physical Properties
Molecular Weight: 325.433 g/mol	logS: -2.1998	SlogP: 1.3582	Reactive groups: 0

Topological Properties
Globularity: 0.106292	Sterimol/B1: 3.60414	Sterimol/B2: 3.87683	Sterimol/B3: 3.90986
Sterimol/B4: 7.92808	Sterimol/L: 14.568

Surface and Volume Properties
Accessible surface: 569.628	Positive charged surface: 416.26	Negative charged surface: 153.368	Volume: 308.125
Hydrophobic surface: 492.88	Hydrophilic surface: 76.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.