MMsINC Database Search


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MMsINC code: MMs03784967

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S1CCN=C1NC(=O)C(NC(=O)Cc1ccccc1)CO

InChI:

InChI=1/C14H17N3O3S/c18-9-11(13(20)17-14-15-6-7-21-14)16-12(19)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,16,19)(H,15,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7117 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -3.24127	SlogP: -0.07483	Reactive groups: 0

Topological Properties
Globularity: 0.044986	Sterimol/B1: 2.24787	Sterimol/B2: 3.48418	Sterimol/B3: 4.21357
Sterimol/B4: 5.34463	Sterimol/L: 17.8242

Surface and Volume Properties
Accessible surface: 558.638	Positive charged surface: 375.455	Negative charged surface: 183.184	Volume: 278.875
Hydrophobic surface: 380.873	Hydrophilic surface: 177.765

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.