MMsINC Database Search


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MMsINC code: MMs01438458

Type: Neutral
Formula: C₁₇H₂₃N₃O₃S

SMILES:

s1cccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCCCCC2

InChI:

InChI=1/C17H23N3O3S/c21-14(18-11-13-7-6-10-24-13)12-20-15(22)17(19-16(20)23)8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9,11-12H2,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4761 kcal/mol

Physical Properties
Molecular Weight: 349.455 g/mol	logS: -4.28321	SlogP: 2.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0714063	Sterimol/B1: 3.00481	Sterimol/B2: 3.85314	Sterimol/B3: 3.97515
Sterimol/B4: 6.28066	Sterimol/L: 18.3164

Surface and Volume Properties
Accessible surface: 588.987	Positive charged surface: 364.183	Negative charged surface: 224.804	Volume: 322.375
Hydrophobic surface: 457.814	Hydrophilic surface: 131.173

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

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.