MMsINC Database Search


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MMsINC code: MMs03319148

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S

SMILES:

S(CCN)C=1CC2N(C(=O)C2CC)C=1C(O)=O

InChI:

InChI=1/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-7H,2-5,12H2,1H3,(H,15,16)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.489 kcal/mol

Physical Properties
Molecular Weight: 256.326 g/mol	logS: -1.75163	SlogP: 0.6152	Reactive groups: 0

Topological Properties
Globularity: 0.115191	Sterimol/B1: 2.50017	Sterimol/B2: 2.59178	Sterimol/B3: 5.11644
Sterimol/B4: 6.98708	Sterimol/L: 13.7046

Surface and Volume Properties
Accessible surface: 469.35	Positive charged surface: 298.75	Negative charged surface: 145.412	Volume: 233.25
Hydrophobic surface: 227.134	Hydrophilic surface: 242.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.