MMsINC Database Search


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MMsINC code: MMs02093202

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S=C1NCC(=O)N1C(CO)c1ccccc1

InChI:

InChI=1/C11H12N2O2S/c14-7-9(8-4-2-1-3-5-8)13-10(15)6-12-11(13)16/h1-5,9,14H,6-7H2,(H,12,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3771 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.83481	SlogP: 0.5322	Reactive groups: 0

Topological Properties
Globularity: 0.24748	Sterimol/B1: 3.29653	Sterimol/B2: 3.64427	Sterimol/B3: 4.91805
Sterimol/B4: 5.19678	Sterimol/L: 11.5488

Surface and Volume Properties
Accessible surface: 418.295	Positive charged surface: 272.754	Negative charged surface: 145.541	Volume: 213.625
Hydrophobic surface: 254.135	Hydrophilic surface: 164.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.