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MMsINC code: MMs01664193

Type: Neutral
Formula: C₁₇H₂₇N₃O₂S

SMILES:

S(C)c1ccccc1NC(=O)C(N(CC(=O)NC(C)C)CC)C

InChI:

InChI=1/C17H27N3O2S/c1-6-20(11-16(21)18-12(2)3)13(4)17(22)19-14-9-7-8-10-15(14)23-5/h7-10,12-13H,6,11H2,1-5H3,(H,18,21)(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.491 kcal/mol

Physical Properties
Molecular Weight: 337.488 g/mol	logS: -3.98767	SlogP: 2.582	Reactive groups: 0

Topological Properties
Globularity: 0.0961779	Sterimol/B1: 2.36199	Sterimol/B2: 2.39419	Sterimol/B3: 5.40588
Sterimol/B4: 8.62675	Sterimol/L: 17.2437

Surface and Volume Properties
Accessible surface: 631.181	Positive charged surface: 407.71	Negative charged surface: 223.47	Volume: 340.375
Hydrophobic surface: 461.073	Hydrophilic surface: 170.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01664194
ENAMINE-ZINC06507223