MMsINC Database Search


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MMsINC code: MMs02521861

Type: Neutral
Formula: C₁₄H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C14H16N4O4S/c1-3-22-14(19)17-11-4-6-12(7-5-11)23(20,21)18-13-15-9-8-10(2)16-13/h4-9H,3H2,1-2H3,(H,17,19)(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.08248 kcal/mol

Physical Properties
Molecular Weight: 336.372 g/mol	logS: -3.47083	SlogP: 2.15422	Reactive groups: 0

Topological Properties
Globularity: 0.0787979	Sterimol/B1: 3.34456	Sterimol/B2: 3.58981	Sterimol/B3: 4.36653
Sterimol/B4: 7.31853	Sterimol/L: 17.1227

Surface and Volume Properties
Accessible surface: 576.393	Positive charged surface: 364.81	Negative charged surface: 211.584	Volume: 291
Hydrophobic surface: 384.195	Hydrophilic surface: 192.198

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.