MMsINC Database Search


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MMsINC code: MMs01306413

Type: Neutral
Formula: C₂₂H₂₁N₃S

SMILES:

s1cc(nc1CCn1nc(cc1C)C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H21N3S/c1-16-14-17(2)25(24-16)13-12-22-23-21(15-26-22)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3796 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -5.69409	SlogP: 5.79951	Reactive groups: 0

Topological Properties
Globularity: 0.0103035	Sterimol/B1: 2.66861	Sterimol/B2: 2.86352	Sterimol/B3: 4.79071
Sterimol/B4: 5.59497	Sterimol/L: 21.3709

Surface and Volume Properties
Accessible surface: 663.096	Positive charged surface: 353.795	Negative charged surface: 299.031	Volume: 360.75
Hydrophobic surface: 639.251	Hydrophilic surface: 23.845

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.