MMsINC Database Search


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MMsINC code: MMs02068098

Type: Neutral
Formula: C₁₅H₁₄N₄O₄S

SMILES:

S1(=O)(=O)N(C(C(=O)Nc2nc(ccn2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H14N4O4S/c1-9-7-8-16-15(17-9)18-13(20)10(2)19-14(21)11-5-3-4-6-12(11)24(19,22)23/h3-8,10H,1-2H3,(H,16,17,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.977 kcal/mol

Physical Properties
Molecular Weight: 346.367 g/mol	logS: -3.9681	SlogP: 0.95672	Reactive groups: 0

Topological Properties
Globularity: 0.0595843	Sterimol/B1: 3.65194	Sterimol/B2: 4.24776	Sterimol/B3: 4.68535
Sterimol/B4: 4.69286	Sterimol/L: 17.3484

Surface and Volume Properties
Accessible surface: 563.087	Positive charged surface: 318.672	Negative charged surface: 244.415	Volume: 292.875
Hydrophobic surface: 393.981	Hydrophilic surface: 169.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.