MMsINC Database Search


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MMsINC code: MMs01740535

Type: Neutral
Formula: C₁₅H₁₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N2C(=O)CCC2=O)cc1

InChI:

InChI=1/C15H14N4O4S/c1-10-8-9-16-15(17-10)18-24(22,23)12-4-2-11(3-5-12)19-13(20)6-7-14(19)21/h2-5,8-9H,6-7H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.348 kcal/mol

Physical Properties
Molecular Weight: 346.367 g/mol	logS: -3.2608	SlogP: 1.23922	Reactive groups: 0

Topological Properties
Globularity: 0.116197	Sterimol/B1: 2.49842	Sterimol/B2: 2.53468	Sterimol/B3: 5.36991
Sterimol/B4: 8.07556	Sterimol/L: 15.5545

Surface and Volume Properties
Accessible surface: 556.466	Positive charged surface: 314.958	Negative charged surface: 241.508	Volume: 293.5
Hydrophobic surface: 369.568	Hydrophilic surface: 186.898

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