MMsINC Database Search


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MMsINC code: MMs02931398

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S=C(Nc1ccccc1Cc1ccccc1)NCCOC

InChI:

InChI=1/C17H20N2OS/c1-20-12-11-18-17(21)19-16-10-6-5-9-15(16)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7948 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -4.5904	SlogP: 3.21017	Reactive groups: 0

Topological Properties
Globularity: 0.102907	Sterimol/B1: 2.72673	Sterimol/B2: 5.2836	Sterimol/B3: 5.59192
Sterimol/B4: 6.06023	Sterimol/L: 14.6695

Surface and Volume Properties
Accessible surface: 546.084	Positive charged surface: 361.207	Negative charged surface: 184.877	Volume: 302.625
Hydrophobic surface: 472.509	Hydrophilic surface: 73.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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.