MMsINC Database Search


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MMsINC code: MMs00899993

Type: Neutral
Formula: C₁₉H₂₆N₄O₃S

SMILES:

S(CC(=O)NCCC(C)C)C1=Nc2c(cccc2)C(=O)N1CCNC(=O)C

InChI:

InChI=1/C19H26N4O3S/c1-13(2)8-9-21-17(25)12-27-19-22-16-7-5-4-6-15(16)18(26)23(19)11-10-20-14(3)24/h4-7,13H,8-12H2,1-3H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1548 kcal/mol

Physical Properties
Molecular Weight: 390.508 g/mol	logS: -5.04522	SlogP: 2.1615	Reactive groups: 0

Topological Properties
Globularity: 0.0309228	Sterimol/B1: 2.14621	Sterimol/B2: 4.90479	Sterimol/B3: 6.64999
Sterimol/B4: 8.75992	Sterimol/L: 17.8888

Surface and Volume Properties
Accessible surface: 709.44	Positive charged surface: 468.432	Negative charged surface: 241.008	Volume: 372.25
Hydrophobic surface: 499.282	Hydrophilic surface: 210.158

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.