MMsINC Database Search


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MMsINC code: MMs02730340

Type: Neutral
Formula: C₂₁H₂₉N₅OS

SMILES:

S(C)c1ccc(NC(=O)N2CCN(CC2)c2nc(nc(C)c2C(C)C)C)cc1

InChI:

InChI=1/C21H29N5OS/c1-14(2)19-15(3)22-16(4)23-20(19)25-10-12-26(13-11-25)21(27)24-17-6-8-18(28-5)9-7-17/h6-9,14H,10-13H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.427 kcal/mol

Physical Properties
Molecular Weight: 399.563 g/mol	logS: -4.9249	SlogP: 4.29284	Reactive groups: 0

Topological Properties
Globularity: 0.0621201	Sterimol/B1: 3.79534	Sterimol/B2: 3.8102	Sterimol/B3: 4.68991
Sterimol/B4: 6.21692	Sterimol/L: 20.8559

Surface and Volume Properties
Accessible surface: 693.925	Positive charged surface: 461.914	Negative charged surface: 232.012	Volume: 395.75
Hydrophobic surface: 556.719	Hydrophilic surface: 137.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.