MMsINC Database Search


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MMsINC code: MMs01489435

Type: Neutral
Formula: C₁₅H₁₆N₄O₃S

SMILES:

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

InChI:

InChI=1/C15H16N4O3S/c1-3-8-19-13(21)10-6-4-5-7-11(10)17-15(19)23-9(2)12(20)18-14(16)22/h3-7,9H,1,8H2,2H3,(H3,16,18,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7466 kcal/mol

Physical Properties
Molecular Weight: 332.384 g/mol	logS: -4.46383	SlogP: 1.6325	Reactive groups: 0

Topological Properties
Globularity: 0.0502167	Sterimol/B1: 2.22204	Sterimol/B2: 4.35829	Sterimol/B3: 5.76968
Sterimol/B4: 6.7687	Sterimol/L: 15.5415

Surface and Volume Properties
Accessible surface: 562.122	Positive charged surface: 331.41	Negative charged surface: 230.713	Volume: 296.375
Hydrophobic surface: 284.701	Hydrophilic surface: 277.421

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.