MMsINC Database Search


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MMsINC code: MMs03675259

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC1CCCCC1C

InChI:

InChI=1/C16H24N2O3S/c1-12-6-4-5-7-15(12)17-16(19)13-8-10-14(11-9-13)22(20,21)18(2)3/h8-12,15H,4-7H2,1-3H3,(H,17,19)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7221 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.11748	SlogP: 2.2454	Reactive groups: 0

Topological Properties
Globularity: 0.075685	Sterimol/B1: 2.33968	Sterimol/B2: 3.04812	Sterimol/B3: 4.82995
Sterimol/B4: 6.24867	Sterimol/L: 17.0871

Surface and Volume Properties
Accessible surface: 569.628	Positive charged surface: 394.467	Negative charged surface: 175.161	Volume: 312.625
Hydrophobic surface: 460.811	Hydrophilic surface: 108.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.