MMsINC Database Search


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MMsINC code: MMs01973405

Type: Neutral
Formula: C₁₄H₁₆N₄O₄S

SMILES:

S=C(NC(=O)c1ccccc1[N+](=O)[O-])N1CCNC(=O)C1CC

InChI:

InChI=1/C14H16N4O4S/c1-2-10-13(20)15-7-8-17(10)14(23)16-12(19)9-5-3-4-6-11(9)18(21)22/h3-6,10H,2,7-8H2,1H3,(H,15,20)(H,16,19,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.84 kcal/mol

Physical Properties
Molecular Weight: 336.372 g/mol	logS: -4.76607	SlogP: 0.8199	Reactive groups: 0

Topological Properties
Globularity: 0.167788	Sterimol/B1: 2.47824	Sterimol/B2: 3.85355	Sterimol/B3: 5.39118
Sterimol/B4: 6.64588	Sterimol/L: 14.0904

Surface and Volume Properties
Accessible surface: 526.087	Positive charged surface: 282.468	Negative charged surface: 243.619	Volume: 289.25
Hydrophobic surface: 306.99	Hydrophilic surface: 219.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.