MMsINC Database Search


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MMsINC code: MMs00651043

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)N1CCCCCC1

InChI:

InChI=1/C21H22N2OS/c1-15-10-11-20(25-15)19-14-17(16-8-4-5-9-18(16)22-19)21(24)23-12-6-2-3-7-13-23/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9644 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.3006	SlogP: 5.28792	Reactive groups: 0

Topological Properties
Globularity: 0.0871599	Sterimol/B1: 2.14967	Sterimol/B2: 3.80382	Sterimol/B3: 4.28688
Sterimol/B4: 9.98009	Sterimol/L: 15.6928

Surface and Volume Properties
Accessible surface: 596.697	Positive charged surface: 362.58	Negative charged surface: 230.466	Volume: 344.75
Hydrophobic surface: 552.706	Hydrophilic surface: 43.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.