MMsINC Database Search


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MMsINC code: MMs01390215

Type: Neutral
Formula: C₁₃H₁₄N₄O₃S

SMILES:

S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C13H14N4O3S/c1-7(10(18)16-12(14)20)21-13-15-9-6-4-3-5-8(9)11(19)17(13)2/h3-7H,1-2H3,(H3,14,16,18,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9226 kcal/mol

Physical Properties
Molecular Weight: 306.346 g/mol	logS: -3.9676	SlogP: 1.0763	Reactive groups: 0

Topological Properties
Globularity: 0.0355641	Sterimol/B1: 2.33069	Sterimol/B2: 4.04529	Sterimol/B3: 4.81778
Sterimol/B4: 5.85138	Sterimol/L: 15.7548

Surface and Volume Properties
Accessible surface: 512.607	Positive charged surface: 320.233	Negative charged surface: 192.373	Volume: 265.75
Hydrophobic surface: 273.659	Hydrophilic surface: 238.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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.