MMsINC Database Search


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MMsINC code: MMs02675117

Type: Neutral
Formula: C₁₁H₁₄N₂OS

SMILES:

S(C)c1ccc(NC(=O)NC2CC2)cc1

InChI:

InChI=1/C11H14N2OS/c1-15-10-6-4-9(5-7-10)13-11(14)12-8-2-3-8/h4-8H,2-3H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2937 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -3.00197	SlogP: 2.6924	Reactive groups: 0

Topological Properties
Globularity: 0.0274666	Sterimol/B1: 2.90727	Sterimol/B2: 3.14481	Sterimol/B3: 3.48083
Sterimol/B4: 4.34297	Sterimol/L: 15.9278

Surface and Volume Properties
Accessible surface: 458.86	Positive charged surface: 268.757	Negative charged surface: 190.102	Volume: 218.625
Hydrophobic surface: 306.744	Hydrophilic surface: 152.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.