MMsINC Database Search


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MMsINC code: MMs00852972

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C17H24N2O3S/c1-12-10-14-11-16(8-9-17(14)19(12)13(2)20)23(21,22)18-15-6-4-3-5-7-15/h8-9,11-12,15,18H,3-7,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9045 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.30854	SlogP: 2.59507	Reactive groups: 0

Topological Properties
Globularity: 0.0882075	Sterimol/B1: 3.68526	Sterimol/B2: 4.39923	Sterimol/B3: 4.75777
Sterimol/B4: 5.46393	Sterimol/L: 15.0461

Surface and Volume Properties
Accessible surface: 565.926	Positive charged surface: 368.68	Negative charged surface: 197.246	Volume: 317.75
Hydrophobic surface: 436.449	Hydrophilic surface: 129.477

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.