MMsINC Database Search


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MMsINC code: MMs03577066

Type: Neutral
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1ccc(NC(=O)N(C)C)cc1

InChI:

InChI=1/C16H25N3O3S/c1-4-14-7-5-6-12-19(14)23(21,22)15-10-8-13(9-11-15)17-16(20)18(2)3/h8-11,14H,4-7,12H2,1-3H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4774 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.51889	SlogP: 2.7333	Reactive groups: 0

Topological Properties
Globularity: 0.0686192	Sterimol/B1: 2.13797	Sterimol/B2: 3.98226	Sterimol/B3: 4.13945
Sterimol/B4: 7.52584	Sterimol/L: 16.4127

Surface and Volume Properties
Accessible surface: 576.706	Positive charged surface: 420.655	Negative charged surface: 156.051	Volume: 321.375
Hydrophobic surface: 472.932	Hydrophilic surface: 103.774

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.