MMsINC Database Search


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MMsINC code: MMs01356497

Type: Neutral
Formula: C₁₇H₁₅N₃O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)N1C(=O)c2c(cccc2N)C1=O

InChI:

InChI=1/C17H15N3O5S/c1-19(2)26(24,25)11-6-3-5-10(9-11)15(21)20-16(22)12-7-4-8-13(18)14(12)17(20)23/h3-9H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8127 kcal/mol

Physical Properties
Molecular Weight: 373.389 g/mol	logS: -3.72438	SlogP: 0.9555	Reactive groups: 0

Topological Properties
Globularity: 0.148849	Sterimol/B1: 2.13174	Sterimol/B2: 4.33629	Sterimol/B3: 5.43754
Sterimol/B4: 7.53605	Sterimol/L: 15.8709

Surface and Volume Properties
Accessible surface: 580.149	Positive charged surface: 353.854	Negative charged surface: 226.296	Volume: 315
Hydrophobic surface: 375.927	Hydrophilic surface: 204.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.