MMsINC Database Search


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MMsINC code: MMs00449950

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(CCC(NC(=O)NCc1ccccc1OC)C(O)=O)C

InChI:

InChI=1/C14H20N2O4S/c1-20-12-6-4-3-5-10(12)9-15-14(19)16-11(13(17)18)7-8-21-2/h3-6,11H,7-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1706 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.6121	SlogP: 1.9671	Reactive groups: 1

Topological Properties
Globularity: 0.0565145	Sterimol/B1: 2.639	Sterimol/B2: 2.90131	Sterimol/B3: 3.96132
Sterimol/B4: 8.55558	Sterimol/L: 15.007

Surface and Volume Properties
Accessible surface: 597.791	Positive charged surface: 388.653	Negative charged surface: 209.138	Volume: 292.125
Hydrophobic surface: 409.458	Hydrophilic surface: 188.333

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00449951
AURORAFEINCHEMIE-ZINC02102403