MMsINC Database Search


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MMsINC code: MMs00604212

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S=C(NC(=O)c1ccccc1)N1CC(OC(C1)C)C

InChI:

InChI=1/C14H18N2O2S/c1-10-8-16(9-11(2)18-10)14(19)15-13(17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,17,19)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.742 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -4.07135	SlogP: 1.8105	Reactive groups: 0

Topological Properties
Globularity: 0.0670129	Sterimol/B1: 2.21759	Sterimol/B2: 4.20732	Sterimol/B3: 4.92918
Sterimol/B4: 5.93732	Sterimol/L: 14.2176

Surface and Volume Properties
Accessible surface: 496.745	Positive charged surface: 300.807	Negative charged surface: 195.938	Volume: 265.375
Hydrophobic surface: 362.538	Hydrophilic surface: 134.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.