MMsINC Database Search


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MMsINC code: MMs02067919

Type: Neutral
Formula: C₁₄H₁₂N₄O₄S

SMILES:

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

InChI:

InChI=1/C14H12N4O4S/c1-9-6-7-15-14(16-9)17-12(19)8-18-13(20)10-4-2-3-5-11(10)23(18,21)22/h2-7H,8H2,1H3,(H,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7491 kcal/mol

Physical Properties
Molecular Weight: 332.34 g/mol	logS: -3.64089	SlogP: 0.56822	Reactive groups: 0

Topological Properties
Globularity: 0.0587734	Sterimol/B1: 3.81451	Sterimol/B2: 4.13477	Sterimol/B3: 4.17712
Sterimol/B4: 4.57548	Sterimol/L: 17.2482

Surface and Volume Properties
Accessible surface: 542.287	Positive charged surface: 312.675	Negative charged surface: 229.612	Volume: 274.125
Hydrophobic surface: 366.228	Hydrophilic surface: 176.059

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.