MMsINC Database Search


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MMsINC code: MMs01973168

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C14H18N2O2S/c1-10-4-6-11(7-5-10)15-13(18)12-8-19-14(2,3)16(12)9-17/h4-7,9,12H,8H2,1-3H3,(H,15,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3046 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.87485	SlogP: 2.24342	Reactive groups: 0

Topological Properties
Globularity: 0.0856742	Sterimol/B1: 2.78268	Sterimol/B2: 3.3434	Sterimol/B3: 4.37814
Sterimol/B4: 4.68422	Sterimol/L: 15.6162

Surface and Volume Properties
Accessible surface: 503.765	Positive charged surface: 308.883	Negative charged surface: 194.882	Volume: 267.125
Hydrophobic surface: 362.734	Hydrophilic surface: 141.031

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.