MMsINC Database Search


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MMsINC code: MMs02170669

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S=C(Nc1ccccc1-c1ccccc1)NCCO

InChI:

InChI=1/C15H16N2OS/c18-11-10-16-15(19)17-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9,18H,10-11H2,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3056 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -4.86867	SlogP: 2.6323	Reactive groups: 0

Topological Properties
Globularity: 0.0507691	Sterimol/B1: 2.56421	Sterimol/B2: 2.9245	Sterimol/B3: 3.09443
Sterimol/B4: 9.58787	Sterimol/L: 13.004

Surface and Volume Properties
Accessible surface: 507.938	Positive charged surface: 310.706	Negative charged surface: 193.711	Volume: 266.625
Hydrophobic surface: 386.109	Hydrophilic surface: 121.829

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