MMsINC Database Search


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MMsINC code: MMs03194188

Type: Neutral
Formula: C₁₄H₂₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C14H23N3O3S/c1-5-12(2)15-14(18)11-17(21(19,20)16(3)4)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3,(H,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4106 kcal/mol

Physical Properties
Molecular Weight: 313.422 g/mol	logS: -2.10007	SlogP: 1.2141	Reactive groups: 0

Topological Properties
Globularity: 0.103855	Sterimol/B1: 3.66309	Sterimol/B2: 3.91617	Sterimol/B3: 4.15405
Sterimol/B4: 7.63241	Sterimol/L: 13.3861

Surface and Volume Properties
Accessible surface: 558.084	Positive charged surface: 392.245	Negative charged surface: 165.839	Volume: 301.625
Hydrophobic surface: 442.867	Hydrophilic surface: 115.217

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