MMsINC Database Search


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MMsINC code: MMs00527606

Type: Neutral
Formula: C₁₂H₁₅NOS

SMILES:

S=C(NCC1OCCC1)c1ccccc1

InChI:

InChI=1/C12H15NOS/c15-12(10-5-2-1-3-6-10)13-9-11-7-4-8-14-11/h1-3,5-6,11H,4,7-9H2,(H,13,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2164 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -3.46099	SlogP: 2.1307	Reactive groups: 0

Topological Properties
Globularity: 0.0569623	Sterimol/B1: 3.09244	Sterimol/B2: 3.28795	Sterimol/B3: 3.376
Sterimol/B4: 5.91952	Sterimol/L: 14.3541

Surface and Volume Properties
Accessible surface: 460.741	Positive charged surface: 284.606	Negative charged surface: 176.135	Volume: 220.5
Hydrophobic surface: 378.777	Hydrophilic surface: 81.964

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.