MMsINC Database Search


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MMsINC code: MMs00496467

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S(CCc1ccccc1)c1[nH]c2c(n1)cc(OCC)cc2

InChI:

InChI=1/C17H18N2OS/c1-2-20-14-8-9-15-16(12-14)19-17(18-15)21-11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8698 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -5.63468	SlogP: 4.29637	Reactive groups: 0

Topological Properties
Globularity: 0.0339844	Sterimol/B1: 2.28455	Sterimol/B2: 3.617	Sterimol/B3: 3.61739
Sterimol/B4: 7.4649	Sterimol/L: 17.832

Surface and Volume Properties
Accessible surface: 578.487	Positive charged surface: 354.774	Negative charged surface: 223.713	Volume: 294
Hydrophobic surface: 461.121	Hydrophilic surface: 117.366

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