MMsINC Database Search


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MMsINC code: MMs01821352

Type: Neutral
Formula: C₁₇H₁₅N₅O₅S

SMILES:

S1CC(NC(=O)c2ccccc2)C(NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2
)=C1

InChI:

InChI=1/C17H15N5O5S/c23-17(11-4-2-1-3-5-11)18-15-9-28-10-16(15)20-19-12-6-13(21(24)25)8-14(7-12)22(26)27/h1-8,10,15,19-20H,9H2,(H,18,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.394 kcal/mol

Physical Properties
Molecular Weight: 401.403 g/mol	logS: -5.69683	SlogP: 2.8063	Reactive groups: 0

Topological Properties
Globularity: 0.0778683	Sterimol/B1: 3.10076	Sterimol/B2: 3.25202	Sterimol/B3: 4.86275
Sterimol/B4: 9.40928	Sterimol/L: 17.2336

Surface and Volume Properties
Accessible surface: 645.246	Positive charged surface: 246.91	Negative charged surface: 398.336	Volume: 338.5
Hydrophobic surface: 377.114	Hydrophilic surface: 268.132

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.