MMsINC Database Search


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MMsINC code: MMs01632359

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

s1c2c(cc1)C1(NC(=O)N(CC(OCC)=O)C1=O)CCC2

InChI:

InChI=1/C14H16N2O4S/c1-2-20-11(17)8-16-12(18)14(15-13(16)19)6-3-4-10-9(14)5-7-21-10/h5,7H,2-4,6,8H2,1H3,(H,15,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4883 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.93185	SlogP: 1.70607	Reactive groups: 1

Topological Properties
Globularity: 0.113668	Sterimol/B1: 2.89856	Sterimol/B2: 4.22976	Sterimol/B3: 5.19097
Sterimol/B4: 5.34741	Sterimol/L: 14.8478

Surface and Volume Properties
Accessible surface: 512.492	Positive charged surface: 319.291	Negative charged surface: 193.201	Volume: 270.125
Hydrophobic surface: 368.186	Hydrophilic surface: 144.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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.