MMsINC Database Search


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MMsINC code: MMs03622608

Type: Neutral
Formula: C₁₁H₁₄N₂O₂S

SMILES:

S=C(NC(=O)NCCCO)c1ccccc1

InChI:

InChI=1/C11H14N2O2S/c14-8-4-7-12-11(15)13-10(16)9-5-2-1-3-6-9/h1-3,5-6,14H,4,7-8H2,(H2,12,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7134 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -3.01205	SlogP: 1.0437	Reactive groups: 0

Topological Properties
Globularity: 0.017451	Sterimol/B1: 2.56548	Sterimol/B2: 3.33546	Sterimol/B3: 3.39336
Sterimol/B4: 5.57284	Sterimol/L: 16.7553

Surface and Volume Properties
Accessible surface: 477.594	Positive charged surface: 291.42	Negative charged surface: 186.174	Volume: 224.125
Hydrophobic surface: 303.628	Hydrophilic surface: 173.966

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