MMsINC Database Search


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MMsINC code: MMs01599562

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(C(C(=O)NC(=O)NC)C)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C15H18N4O3S/c1-4-19-13(21)10-7-5-6-8-11(10)17-15(19)23-9(2)12(20)18-14(22)16-3/h5-9H,4H2,1-3H3,(H2,16,18,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5546 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -4.18882	SlogP: 1.7271	Reactive groups: 0

Topological Properties
Globularity: 0.0411088	Sterimol/B1: 2.08433	Sterimol/B2: 2.5619	Sterimol/B3: 4.82939
Sterimol/B4: 9.44614	Sterimol/L: 16.8807

Surface and Volume Properties
Accessible surface: 577.86	Positive charged surface: 384.724	Negative charged surface: 193.136	Volume: 304
Hydrophobic surface: 380.577	Hydrophilic surface: 197.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.