MMsINC Database Search


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MMsINC code: MMs00375020

Type: Neutral
Formula: C₁₅H₁₄N₄O₃S

SMILES:

S(=O)(=O)(\N=C(\Nc1oc2c(n1)cccc2)/N)c1ccc(cc1)C

InChI:

InChI=1/C15H14N4O3S/c1-10-6-8-11(9-7-10)23(20,21)19-14(16)18-15-17-12-4-2-3-5-13(12)22-15/h2-9H,1H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4738 kcal/mol

Physical Properties
Molecular Weight: 330.368 g/mol	logS: -5.38157	SlogP: 2.25172	Reactive groups: 0

Topological Properties
Globularity: 0.0717089	Sterimol/B1: 3.29184	Sterimol/B2: 3.56702	Sterimol/B3: 3.72746
Sterimol/B4: 8.76126	Sterimol/L: 14.7006

Surface and Volume Properties
Accessible surface: 552.777	Positive charged surface: 309.524	Negative charged surface: 243.253	Volume: 286.125
Hydrophobic surface: 369.402	Hydrophilic surface: 183.375

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.