MMsINC Database Search


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MMsINC code: MMs03413550

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S(=O)(=O)(c1ccccc1)c1nc(OC(CC)C)nc(N)c1

InChI:

InChI=1/C14H17N3O3S/c1-3-10(2)20-14-16-12(15)9-13(17-14)21(18,19)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H2,15,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5029 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -4.104	SlogP: 2.0689	Reactive groups: 0

Topological Properties
Globularity: 0.133188	Sterimol/B1: 3.16887	Sterimol/B2: 4.07665	Sterimol/B3: 5.52474
Sterimol/B4: 6.21545	Sterimol/L: 14.5806

Surface and Volume Properties
Accessible surface: 548.29	Positive charged surface: 328.112	Negative charged surface: 220.178	Volume: 275.125
Hydrophobic surface: 341.324	Hydrophilic surface: 206.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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.