MMsINC Database Search


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MMsINC code: MMs01662254

Type: Neutral
Formula: C₁₄H₁₇N₃O₅S

SMILES:

S1(=O)(=O)N(CC(=O)NC(=O)NCC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C14H17N3O5S/c1-9(2)7-15-14(20)16-12(18)8-17-13(19)10-5-3-4-6-11(10)23(17,21)22/h3-6,9H,7-8H2,1-2H3,(H2,15,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8605 kcal/mol

Physical Properties
Molecular Weight: 339.372 g/mol	logS: -2.95832	SlogP: 0.3129	Reactive groups: 0

Topological Properties
Globularity: 0.0519913	Sterimol/B1: 2.48417	Sterimol/B2: 3.46368	Sterimol/B3: 4.85031
Sterimol/B4: 5.00754	Sterimol/L: 18.778

Surface and Volume Properties
Accessible surface: 574.044	Positive charged surface: 330.894	Negative charged surface: 243.15	Volume: 289.125
Hydrophobic surface: 338.164	Hydrophilic surface: 235.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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.