MMsINC Database Search


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MMsINC code: MMs01974990

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H18N2O2S/c1-14(2)16(10-17)12(9-19-14)13(18)15-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4343 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.34497	SlogP: 1.8791	Reactive groups: 0

Topological Properties
Globularity: 0.0769849	Sterimol/B1: 2.76537	Sterimol/B2: 3.58236	Sterimol/B3: 4.14217
Sterimol/B4: 4.56078	Sterimol/L: 15.4748

Surface and Volume Properties
Accessible surface: 505.501	Positive charged surface: 312.393	Negative charged surface: 193.108	Volume: 267.75
Hydrophobic surface: 360.032	Hydrophilic surface: 145.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.