MMsINC Database Search


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MMsINC code: MMs01470890

Type: Neutral
Formula: C₁₄H₁₉N₃O₆S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NC(=O)NCCC)=O

InChI:

InChI=1/C14H19N3O6S/c1-3-7-16-14(20)17-12(18)9-23-13(19)10-5-4-6-11(8-10)24(21,22)15-2/h4-6,8,15H,3,7,9H2,1-2H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3872 kcal/mol

Physical Properties
Molecular Weight: 357.387 g/mol	logS: -2.53467	SlogP: -0.0127	Reactive groups: 0

Topological Properties
Globularity: 0.0186181	Sterimol/B1: 3.2529	Sterimol/B2: 3.85845	Sterimol/B3: 4.34671
Sterimol/B4: 4.85501	Sterimol/L: 21.0861

Surface and Volume Properties
Accessible surface: 617.762	Positive charged surface: 397.602	Negative charged surface: 220.16	Volume: 309.25
Hydrophobic surface: 365.676	Hydrophilic surface: 252.086

Pharmacophoric Properties
Hydrogen bond donors: 3	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.