MMsINC Database Search


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MMsINC code: MMs00133606

Type: Neutral
Formula: C₁₄H₁₄N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(=O)N)C=1NC(=O)C=C(N=1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9011 kcal/mol

Physical Properties
Molecular Weight: 318.357 g/mol	logS: -4.26915	SlogP: 0.8468	Reactive groups: 0

Topological Properties
Globularity: 0.0159222	Sterimol/B1: 2.57316	Sterimol/B2: 2.81662	Sterimol/B3: 3.317
Sterimol/B4: 6.87305	Sterimol/L: 16.6508

Surface and Volume Properties
Accessible surface: 546.812	Positive charged surface: 316.172	Negative charged surface: 230.639	Volume: 278.125
Hydrophobic surface: 295.99	Hydrophilic surface: 250.822

Pharmacophoric Properties
Hydrogen bond donors: 3	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.