MMsINC Database Search


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MMsINC code: MMs01206599

Type: Neutral
Formula: C₂₂H₃₂N₄O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCC(C)C)c1nc(cc(n1)N(CCC)C)COC

InChI:

InChI=1/C22H32N4O2S/c1-6-10-26(4)20-12-19(14-28-5)24-22(25-20)29-15-17-8-7-9-18(11-17)21(27)23-13-16(2)3/h7-9,11-12,16H,6,10,13-15H2,1-5H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3116 kcal/mol

Physical Properties
Molecular Weight: 416.59 g/mol	logS: -5.59243	SlogP: 4.6801	Reactive groups: 0

Topological Properties
Globularity: 0.0517939	Sterimol/B1: 2.71212	Sterimol/B2: 4.09857	Sterimol/B3: 6.67136
Sterimol/B4: 7.69554	Sterimol/L: 22.7749

Surface and Volume Properties
Accessible surface: 790.136	Positive charged surface: 582.461	Negative charged surface: 207.674	Volume: 426.25
Hydrophobic surface: 606.627	Hydrophilic surface: 183.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.