MMsINC Database Search


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MMsINC code: MMs03177647

Type: Neutral
Formula: C₁₄H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(NC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C14H21N3O3S/c1-2-15-21(19,20)13-8-6-12(7-9-13)16-14(18)17-10-4-3-5-11-17/h6-9,15H,2-5,10-11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.746 kcal/mol

Physical Properties
Molecular Weight: 311.406 g/mol	logS: -2.24154	SlogP: 2.0026	Reactive groups: 0

Topological Properties
Globularity: 0.066098	Sterimol/B1: 2.39695	Sterimol/B2: 2.53973	Sterimol/B3: 5.48297
Sterimol/B4: 5.84389	Sterimol/L: 16.8331

Surface and Volume Properties
Accessible surface: 552.643	Positive charged surface: 372.881	Negative charged surface: 179.762	Volume: 288.25
Hydrophobic surface: 414.278	Hydrophilic surface: 138.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.