MMsINC Database Search


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MMsINC code: MMs00093736

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O3S/c1-4-14(3)18-17(20)15-6-5-11-19(12-15)23(21,22)16-9-7-13(2)8-10-16/h7-10,14-15H,4-6,11-12H2,1-3H3,(H,18,20)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2655 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.10998	SlogP: 2.31042	Reactive groups: 0

Topological Properties
Globularity: 0.115996	Sterimol/B1: 2.52265	Sterimol/B2: 4.07041	Sterimol/B3: 4.61726
Sterimol/B4: 8.44731	Sterimol/L: 15.0016

Surface and Volume Properties
Accessible surface: 591.061	Positive charged surface: 382.359	Negative charged surface: 208.702	Volume: 329.5
Hydrophobic surface: 462.757	Hydrophilic surface: 128.304

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.