MMsINC Database Search


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MMsINC code: MMs02281693

Type: Neutral
Formula: C₁₃H₁₈N₆O₃S

SMILES:

S(OCC1CC(n2c3ncnc(N(C)C)c3nc2)C=C1)(=O)(=O)N

InChI:

InChI=1/C13H18N6O3S/c1-18(2)12-11-13(16-7-15-12)19(8-17-11)10-4-3-9(5-10)6-22-23(14,20)21/h3-4,7-10H,5-6H2,1-2H3,(H2,14,20,21)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4489 kcal/mol

Physical Properties
Molecular Weight: 338.392 g/mol	logS: -2.66918	SlogP: 0.3251	Reactive groups: 0

Topological Properties
Globularity: 0.0506093	Sterimol/B1: 3.46982	Sterimol/B2: 3.59882	Sterimol/B3: 3.90236
Sterimol/B4: 5.01397	Sterimol/L: 17.7113

Surface and Volume Properties
Accessible surface: 563.709	Positive charged surface: 414.52	Negative charged surface: 149.188	Volume: 292
Hydrophobic surface: 318.167	Hydrophilic surface: 245.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.