MMsINC Database Search


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MMsINC code: MMs01514567

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(CC(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C15H18N4O3S/c1-2-3-8-19-13(21)10-6-4-5-7-11(10)17-15(19)23-9-12(20)18-14(16)22/h4-7H,2-3,8-9H2,1H3,(H3,16,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8075 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -4.68459	SlogP: 1.8581	Reactive groups: 0

Topological Properties
Globularity: 0.0456136	Sterimol/B1: 2.1282	Sterimol/B2: 2.52363	Sterimol/B3: 4.26105
Sterimol/B4: 11.8561	Sterimol/L: 15.168

Surface and Volume Properties
Accessible surface: 581.494	Positive charged surface: 376.753	Negative charged surface: 204.741	Volume: 301.875
Hydrophobic surface: 338.045	Hydrophilic surface: 243.449

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.