MMsINC Database Search


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MMsINC code: MMs02985881

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S(CCC1NC(=O)N(C1=O)c1ccccc1)C

InChI:

InChI=1/C12H14N2O2S/c1-17-8-7-10-11(15)14(12(16)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1643 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -3.052	SlogP: 1.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0334087	Sterimol/B1: 2.76493	Sterimol/B2: 3.88846	Sterimol/B3: 3.90179
Sterimol/B4: 4.08112	Sterimol/L: 16.2121

Surface and Volume Properties
Accessible surface: 466.414	Positive charged surface: 263.439	Negative charged surface: 202.975	Volume: 231.75
Hydrophobic surface: 335.956	Hydrophilic surface: 130.458

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.