MMsINC Database Search


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MMsINC code: MMs01397292

Type: Neutral
Formula: C₁₅H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C15H21N3O4S/c1-16-23(21,22)13-6-2-5-12(11-13)15(20)17-8-4-10-18-9-3-7-14(18)19/h2,5-6,11,16H,3-4,7-10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0372 kcal/mol

Physical Properties
Molecular Weight: 339.416 g/mol	logS: -1.86987	SlogP: 0.337	Reactive groups: 0

Topological Properties
Globularity: 0.0414107	Sterimol/B1: 2.27028	Sterimol/B2: 2.7847	Sterimol/B3: 4.66445
Sterimol/B4: 6.64591	Sterimol/L: 18.123

Surface and Volume Properties
Accessible surface: 607.654	Positive charged surface: 406.716	Negative charged surface: 200.938	Volume: 307.625
Hydrophobic surface: 430.234	Hydrophilic surface: 177.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.