MMsINC Database Search


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MMsINC code: MMs01629512

Type: Neutral
Formula: C₁₄H₂₁N₃O₃S₂

SMILES:

S(C(C(=O)N1CCCC1)C)c1ncc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C14H21N3O3S2/c1-11(14(18)17-8-4-5-9-17)21-13-7-6-12(10-15-13)22(19,20)16(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2383 kcal/mol

Physical Properties
Molecular Weight: 343.472 g/mol	logS: -2.31913	SlogP: 1.4349	Reactive groups: 0

Topological Properties
Globularity: 0.0593131	Sterimol/B1: 2.44099	Sterimol/B2: 3.44125	Sterimol/B3: 5.25485
Sterimol/B4: 5.56222	Sterimol/L: 17.0597

Surface and Volume Properties
Accessible surface: 582.292	Positive charged surface: 400.292	Negative charged surface: 181.999	Volume: 312.25
Hydrophobic surface: 436.667	Hydrophilic surface: 145.625

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.