MMsINC Database Search


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MMsINC code: MMs00117610

Type: Neutral
Formula: C₁₃H₁₅N₅O₄S

SMILES:

S1CCC(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)C1=O

InChI:

InChI=1/C13H15N5O4S/c1-16-10-9(11(20)17(2)13(16)22)18(6-14-10)5-8(19)15-7-3-4-23-12(7)21/h6-7H,3-5H2,1-2H3,(H,15,19)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.22015 kcal/mol

Physical Properties
Molecular Weight: 337.36 g/mol	logS: -2.5907	SlogP: -0.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0634818	Sterimol/B1: 2.56844	Sterimol/B2: 3.8131	Sterimol/B3: 4.63592
Sterimol/B4: 6.15974	Sterimol/L: 15.9829

Surface and Volume Properties
Accessible surface: 535.928	Positive charged surface: 387.976	Negative charged surface: 147.952	Volume: 281.5
Hydrophobic surface: 333.827	Hydrophilic surface: 202.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.