MMsINC Database Search


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MMsINC code: MMs02912762

Type: Neutral
Formula: C₁₉H₁₇N₅O₅S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c
c1

InChI:

InChI=1/C19H17N5O5S/c1-13-10-11-20-19(21-13)23-30(28,29)17-8-4-15(5-9-17)22-18(25)12-14-2-6-16(7-3-14)24(26)27/h2-11H,12H2,1H3,(H,22,25)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2466 kcal/mol

Physical Properties
Molecular Weight: 427.441 g/mol	logS: -5.6864	SlogP: 2.67519	Reactive groups: 0

Topological Properties
Globularity: 0.0710389	Sterimol/B1: 2.44919	Sterimol/B2: 2.5468	Sterimol/B3: 5.82998
Sterimol/B4: 7.31824	Sterimol/L: 20.6549

Surface and Volume Properties
Accessible surface: 673.579	Positive charged surface: 358.49	Negative charged surface: 315.089	Volume: 362.375
Hydrophobic surface: 445.435	Hydrophilic surface: 228.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.