MMsINC Database Search


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MMsINC code: MMs02232510

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(CCC(N)C(=O)NC(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2526 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.47333	SlogP: 0.87887	Reactive groups: 0

Topological Properties
Globularity: 0.0924089	Sterimol/B1: 2.9722	Sterimol/B2: 3.75487	Sterimol/B3: 5.01883
Sterimol/B4: 6.28385	Sterimol/L: 13.9662

Surface and Volume Properties
Accessible surface: 542.929	Positive charged surface: 322.742	Negative charged surface: 220.187	Volume: 286.75
Hydrophobic surface: 338.715	Hydrophilic surface: 204.214

Pharmacophoric Properties
Hydrogen bond donors: 4	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.