MMsINC Database Search


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MMsINC code: MMs03338343

Type: Neutral
Formula: C₁₂H₁₈N₂OS

SMILES:

S=C(NCc1ccccc1)NC(CC)CO

InChI:

InChI=1/C12H18N2OS/c1-2-11(9-15)14-12(16)13-8-10-6-4-3-5-7-10/h3-7,11,15H,2,8-9H2,1H3,(H2,13,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1184 kcal/mol

Physical Properties
Molecular Weight: 238.355 g/mol	logS: -2.91531	SlogP: 1.688	Reactive groups: 1

Topological Properties
Globularity: 0.0753	Sterimol/B1: 2.10715	Sterimol/B2: 2.76172	Sterimol/B3: 4.97701
Sterimol/B4: 6.40943	Sterimol/L: 14.3608

Surface and Volume Properties
Accessible surface: 488.354	Positive charged surface: 315.897	Negative charged surface: 172.457	Volume: 241.375
Hydrophobic surface: 336.966	Hydrophilic surface: 151.388

Pharmacophoric Properties
Hydrogen bond donors: 3	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.