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MMsINC code: MMs01649913

Type: Tautomer
Formula: C₁₆H₁₈N₄O₃S

SMILES:

S(CC=1NC(=O)NC(C)C=1C(OCC)=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H18N4O3S/c1-3-23-14(21)13-9(2)17-15(22)18-12(13)8-24-16-19-10-6-4-5-7-11(10)20-16/h4-7,9H,3,8H2,1-2H3,(H,19,20)(H2,17,18,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8043 kcal/mol

Physical Properties
Molecular Weight: 346.411 g/mol	logS: -5.2339	SlogP: 2.1735	Reactive groups: 0

Topological Properties
Globularity: 0.087012	Sterimol/B1: 2.44625	Sterimol/B2: 3.21876	Sterimol/B3: 4.67788
Sterimol/B4: 9.55363	Sterimol/L: 16.3272

Surface and Volume Properties
Accessible surface: 595.663	Positive charged surface: 362.243	Negative charged surface: 233.419	Volume: 312.5
Hydrophobic surface: 350.792	Hydrophilic surface: 244.871

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs01649912
ENAMINE-ZINC06024496