MMsINC Database Search


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MMsINC code: MMs00586801

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S=C1NC(C(C(=O)NC)=C(N1)C)c1cc(OC)c(O)cc1

InChI:

InChI=1/C14H17N3O3S/c1-7-11(13(19)15-2)12(17-14(21)16-7)8-4-5-9(18)10(6-8)20-3/h4-6,12,18H,1-3H3,(H,15,19)(H2,16,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0363 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -3.18703	SlogP: 1.0351	Reactive groups: 0

Topological Properties
Globularity: 0.255816	Sterimol/B1: 3.94713	Sterimol/B2: 4.38043	Sterimol/B3: 4.6438
Sterimol/B4: 7.36523	Sterimol/L: 12.8626

Surface and Volume Properties
Accessible surface: 522.641	Positive charged surface: 339.944	Negative charged surface: 182.698	Volume: 280
Hydrophobic surface: 316.167	Hydrophilic surface: 206.474

Pharmacophoric Properties
Hydrogen bond donors: 4	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.