MMsINC Database Search


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MMsINC code: MMs00657031

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S(C)c1ccc(cc1)C(Nc1cccnc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H19N3OS/c1-27-18-9-6-16(7-10-18)20(25-17-5-3-12-23-14-17)19-11-8-15-4-2-13-24-21(15)22(19)26/h2-14,20,25-26H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.302 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -4.70699	SlogP: 5.3543	Reactive groups: 0

Topological Properties
Globularity: 0.207711	Sterimol/B1: 3.22975	Sterimol/B2: 5.35859	Sterimol/B3: 6.2326
Sterimol/B4: 7.55837	Sterimol/L: 14.7407

Surface and Volume Properties
Accessible surface: 624.751	Positive charged surface: 374.405	Negative charged surface: 245.061	Volume: 359.375
Hydrophobic surface: 511.638	Hydrophilic surface: 113.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.