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MMsINC code: MMs01664191

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.567 kcal/mol

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

Topological Properties
Globularity: 0.077931	Sterimol/B1: 2.2454	Sterimol/B2: 2.56061	Sterimol/B3: 6.20515
Sterimol/B4: 8.21914	Sterimol/L: 17.8019

Surface and Volume Properties
Accessible surface: 633.821	Positive charged surface: 409.638	Negative charged surface: 224.183	Volume: 341.5
Hydrophobic surface: 472.713	Hydrophilic surface: 161.108

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

MMs01664192
ENAMINE-ZINC06507222