MMsINC Database Search


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MMsINC code: MMs02645947

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S1CC(N(C(=O)c2occc2)C1CC(C)C)C(=O)NC(CC)C

InChI:

InChI=1/C17H26N2O3S/c1-5-12(4)18-16(20)13-10-23-15(9-11(2)3)19(13)17(21)14-7-6-8-22-14/h6-8,11-13,15H,5,9-10H2,1-4H3,(H,18,20)/t12-,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8362 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -4.78622	SlogP: 3.1241	Reactive groups: 0

Topological Properties
Globularity: 0.0632173	Sterimol/B1: 2.87484	Sterimol/B2: 3.22104	Sterimol/B3: 4.29414
Sterimol/B4: 7.57516	Sterimol/L: 15.2623

Surface and Volume Properties
Accessible surface: 579.238	Positive charged surface: 373.033	Negative charged surface: 206.205	Volume: 333.625
Hydrophobic surface: 426.717	Hydrophilic surface: 152.521

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

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.