MMsINC Database Search


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MMsINC code: MMs01512851

Type: Neutral
Formula: C₁₉H₂₆N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCCC(C)C)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C19H26N4O3S/c1-12(2)9-10-20-18(26)22-16(24)11-27-19-21-15-8-6-5-7-14(15)17(25)23(19)13(3)4/h5-8,12-13H,9-11H2,1-4H3,(H2,20,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0981 kcal/mol

Physical Properties
Molecular Weight: 390.508 g/mol	logS: -5.74824	SlogP: 3.1434	Reactive groups: 0

Topological Properties
Globularity: 0.0194935	Sterimol/B1: 3.28791	Sterimol/B2: 3.95798	Sterimol/B3: 5.59156
Sterimol/B4: 6.43861	Sterimol/L: 20.6413

Surface and Volume Properties
Accessible surface: 689.201	Positive charged surface: 453.578	Negative charged surface: 235.623	Volume: 373.125
Hydrophobic surface: 458.647	Hydrophilic surface: 230.554

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.