MMsINC Database Search


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MMsINC code: MMs01514575

Type: Neutral
Formula: C₁₄H₁₄N₄O₃S

SMILES:

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

InChI:

InChI=1/C14H14N4O3S/c1-2-7-18-12(20)9-5-3-4-6-10(9)16-14(18)22-8-11(19)17-13(15)21/h2-6H,1,7-8H2,(H3,15,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6136 kcal/mol

Physical Properties
Molecular Weight: 318.357 g/mol	logS: -4.13662	SlogP: 1.244	Reactive groups: 0

Topological Properties
Globularity: 0.0292673	Sterimol/B1: 2.097	Sterimol/B2: 2.42632	Sterimol/B3: 3.69519
Sterimol/B4: 10.1666	Sterimol/L: 15.752

Surface and Volume Properties
Accessible surface: 538.913	Positive charged surface: 329.152	Negative charged surface: 209.761	Volume: 279.875
Hydrophobic surface: 266.602	Hydrophilic surface: 272.311

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.